GENERAL INFO

Title: 000022176
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.03913758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0440 1.3224 3.8398 4.1932

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4527 -138.7129 -148.0854 0.6799 -14.4600 -2.2277

JOB |

Energies

Energy Value Units
SCF Done: -1130.03914481 Eh
Zero-point correction 0.387008 Eh
Thermal correction to Energy 0.412080 Eh
Thermal correction to Enthalpy 0.413024 Eh
Thermal correction to Gibbs Free Energy 0.329598 Eh
Sum of electronic and zero-point Energies -1129.652137 Eh
Sum of electronic and thermal Energies -1129.627065 Eh
Sum of electronic and thermal Enthalpies -1129.626120 Eh
Sum of electronic and thermal Free Energies -1129.709546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9360 -1.6400 3.7442 4.1935

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.0651 -138.6480 -146.7470 1.4564 14.5961 5.2845

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