GENERAL INFO

Title: 000078220
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53266
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: -552.801710218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3459 1.1256 1.0590 3.6856

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8120 -65.3979 -68.3526 13.2342 -10.2665 -3.4551

JOB |

Energies

Energy Value Units
SCF Done: -552.801731146 Eh
Zero-point correction 0.159042 Eh
Thermal correction to Energy 0.170942 Eh
Thermal correction to Enthalpy 0.171886 Eh
Thermal correction to Gibbs Free Energy 0.120091 Eh
Sum of electronic and zero-point Energies -552.642689 Eh
Sum of electronic and thermal Energies -552.630789 Eh
Sum of electronic and thermal Enthalpies -552.629845 Eh
Sum of electronic and thermal Free Energies -552.681640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6101 0.2162 0.7121 3.6860

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5814 -57.4230 -72.3314 11.0151 6.2356 -1.3812

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