GENERAL INFO

Title: 000015291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/12557
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 9 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: -514.793802907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9523 1.2431 -0.0002 3.2034

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1113 -64.2948 -65.2468 7.4115 0.0011 -0.0003

JOB |

Energies

Energy Value Units
SCF Done: -514.793794533 Eh
Zero-point correction 0.155846 Eh
Thermal correction to Energy 0.166158 Eh
Thermal correction to Enthalpy 0.167102 Eh
Thermal correction to Gibbs Free Energy 0.118858 Eh
Sum of electronic and zero-point Energies -514.637948 Eh
Sum of electronic and thermal Energies -514.627637 Eh
Sum of electronic and thermal Enthalpies -514.626693 Eh
Sum of electronic and thermal Free Energies -514.674937 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9806 -1.1735 -0.0002 3.2033

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.7929 -64.6999 -65.2467 7.0751 -0.0003 -0.0005

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