GENERAL INFO

Title: 000292957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/190943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H9NO2
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: -476.769700468 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9475 1.2239 -0.0007 4.1329

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.1578 -52.0419 -61.0532 7.4614 -0.0005 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -476.769701965 Eh
Zero-point correction 0.149408 Eh
Thermal correction to Energy 0.158915 Eh
Thermal correction to Enthalpy 0.159859 Eh
Thermal correction to Gibbs Free Energy 0.114601 Eh
Sum of electronic and zero-point Energies -476.620294 Eh
Sum of electronic and thermal Energies -476.610787 Eh
Sum of electronic and thermal Enthalpies -476.609843 Eh
Sum of electronic and thermal Free Energies -476.655101 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9385 1.2525 0.0007 4.1328

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.3080 -51.9612 -61.0532 -7.4022 -0.0007 0.0000

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