GENERAL INFO

Title: 000148776
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79991
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -666.953714270 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3159 0.4816 -2.1687 3.9913

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6269 -75.1116 -89.9108 1.7326 -9.1098 -3.5143

JOB |

Energies

Energy Value Units
SCF Done: -666.953720038 Eh
Zero-point correction 0.180950 Eh
Thermal correction to Energy 0.192040 Eh
Thermal correction to Enthalpy 0.192984 Eh
Thermal correction to Gibbs Free Energy 0.142897 Eh
Sum of electronic and zero-point Energies -666.772770 Eh
Sum of electronic and thermal Energies -666.761680 Eh
Sum of electronic and thermal Enthalpies -666.760736 Eh
Sum of electronic and thermal Free Energies -666.810823 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3365 -0.3963 -2.1546 3.9914

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0568 -75.1193 -89.8111 1.3169 8.8415 3.7799

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