GENERAL INFO

Title: 000214363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128021
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H9NO2
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: -438.631516390 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3922 -1.8807 -1.7235 2.5810

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.1837 -51.1491 -53.7551 3.1316 5.9376 -2.3755

JOB |

Energies

Energy Value Units
SCF Done: -438.631511374 Eh
Zero-point correction 0.140547 Eh
Thermal correction to Energy 0.151097 Eh
Thermal correction to Enthalpy 0.152041 Eh
Thermal correction to Gibbs Free Energy 0.105289 Eh
Sum of electronic and zero-point Energies -438.490964 Eh
Sum of electronic and thermal Energies -438.480415 Eh
Sum of electronic and thermal Enthalpies -438.479470 Eh
Sum of electronic and thermal Free Energies -438.526222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3892 -1.9651 -1.6278 2.5812

Quadrupole moment

XX YY ZZ XY XZ YZ
-41.9816 -51.3540 -53.9780 3.4879 5.2450 -2.4528

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