GENERAL INFO

Title: 000040632
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27909
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 11 N 1 O 1
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: -593.071380389 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1557 -4.2574 0.9382 4.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7068 -84.9186 -83.8425 -0.1271 -1.0629 5.0823

JOB |

Energies

Energy Value Units
SCF Done: -593.071384036 Eh
Zero-point correction 0.197497 Eh
Thermal correction to Energy 0.209261 Eh
Thermal correction to Enthalpy 0.210205 Eh
Thermal correction to Gibbs Free Energy 0.159297 Eh
Sum of electronic and zero-point Energies -592.873887 Eh
Sum of electronic and thermal Energies -592.862124 Eh
Sum of electronic and thermal Enthalpies -592.861179 Eh
Sum of electronic and thermal Free Energies -592.912087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2879 -4.2383 0.8480 4.5101

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8642 -85.3003 -83.6143 0.8274 -1.2380 5.0044

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