GENERAL INFO

Title: 000081013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50277
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 11 N 1 O 2
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: -553.962543305 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3150 4.9371 -0.0010 4.9472

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.9817 -78.1368 -72.4343 -3.7340 0.0060 0.0050

JOB |

Energies

Energy Value Units
SCF Done: -553.962523924 Eh
Zero-point correction 0.182849 Eh
Thermal correction to Energy 0.192643 Eh
Thermal correction to Enthalpy 0.193587 Eh
Thermal correction to Gibbs Free Energy 0.147915 Eh
Sum of electronic and zero-point Energies -553.779675 Eh
Sum of electronic and thermal Energies -553.769881 Eh
Sum of electronic and thermal Enthalpies -553.768937 Eh
Sum of electronic and thermal Free Energies -553.814609 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1475 4.4571 -0.0010 4.9474

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.6836 -72.9638 -72.4338 -7.3413 0.0073 0.0020

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