GENERAL INFO

Title: 000026139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17173
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 4
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: -861.293212999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0017 -0.3658 0.2642 0.4512

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0271 -110.1204 -103.3599 -11.1222 -0.9772 -5.0856

JOB |

Energies

Energy Value Units
SCF Done: -861.293207600 Eh
Zero-point correction 0.305982 Eh
Thermal correction to Energy 0.324133 Eh
Thermal correction to Enthalpy 0.325078 Eh
Thermal correction to Gibbs Free Energy 0.257675 Eh
Sum of electronic and zero-point Energies -860.987225 Eh
Sum of electronic and thermal Energies -860.969074 Eh
Sum of electronic and thermal Enthalpies -860.968130 Eh
Sum of electronic and thermal Free Energies -861.035533 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0079 -0.3518 -0.2829 0.4515

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1336 -110.4675 -102.8421 11.3326 0.5746 4.2819

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