GENERAL INFO

Title: 000059201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37843
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 3
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 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: -1016.90722862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.1657 -3.9023 -2.5318 7.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.0231 -131.0854 -136.5939 7.6347 2.4210 8.6712

JOB |

Energies

Energy Value Units
SCF Done: -1016.90728872 Eh
Zero-point correction 0.378354 Eh
Thermal correction to Energy 0.401943 Eh
Thermal correction to Enthalpy 0.402887 Eh
Thermal correction to Gibbs Free Energy 0.321714 Eh
Sum of electronic and zero-point Energies -1016.528934 Eh
Sum of electronic and thermal Energies -1016.505346 Eh
Sum of electronic and thermal Enthalpies -1016.504402 Eh
Sum of electronic and thermal Free Energies -1016.585574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.1561 4.6607 0.1722 7.7233

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1565 -124.9141 -142.8471 7.8098 1.9179 0.4131

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