GENERAL INFO

Title: 000070790
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46775
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -552.847636535 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0219 -0.0009 0.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9347 -56.7003 -69.5506 -0.0012 0.0041 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -552.847636535 Eh
Zero-point correction 0.158854 Eh
Thermal correction to Energy 0.170558 Eh
Thermal correction to Enthalpy 0.171502 Eh
Thermal correction to Gibbs Free Energy 0.120208 Eh
Sum of electronic and zero-point Energies -552.688782 Eh
Sum of electronic and thermal Energies -552.677079 Eh
Sum of electronic and thermal Enthalpies -552.676135 Eh
Sum of electronic and thermal Free Energies -552.727429 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0219 -0.0009 0.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.9347 -56.7039 -69.5506 0.0000 -0.0008 -0.0023

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