GENERAL INFO

Title: 000033441
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62766
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 298.150 K
Pressure 1.00000 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1091.97078674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4118 3.4666 2.7733 6.2587

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.0642 -143.1293 -135.2146 15.7825 -6.7860 7.7394

JOB |

Energies

Energy Value Units
SCF Done: -1091.97081836 Eh
Zero-point correction 0.381390 Eh
Thermal correction to Energy 0.405784 Eh
Thermal correction to Enthalpy 0.406728 Eh
Thermal correction to Gibbs Free Energy 0.324506 Eh
Sum of electronic and zero-point Energies -1091.589429 Eh
Sum of electronic and thermal Energies -1091.565034 Eh
Sum of electronic and thermal Enthalpies -1091.564090 Eh
Sum of electronic and thermal Free Energies -1091.646313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2856 -3.8265 -2.4827 6.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1952 -143.2010 -136.4085 -15.0391 7.4803 8.7006

JOB |

Energies

Energy Value Units
SCF Done: -1091.97081836 Eh
Zero-point correction 0.381390 Eh
Thermal correction to Energy 0.405784 Eh
Thermal correction to Enthalpy 0.406728 Eh
Thermal correction to Gibbs Free Energy 0.324506 Eh
Sum of electronic and zero-point Energies -1091.589429 Eh
Sum of electronic and thermal Energies -1091.565034 Eh
Sum of electronic and thermal Enthalpies -1091.564090 Eh
Sum of electronic and thermal Free Energies -1091.646313 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2856 -3.8265 -2.4827 6.2588

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.1952 -143.2010 -136.4085 -15.0391 7.4803 8.7006

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