GENERAL INFO

Title: 000006861
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3302
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: -593.099259895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4499 2.0945 -3.1507 3.8100

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8985 -67.4419 -88.6051 9.0204 -12.6738 -0.8185

JOB |

Energies

Energy Value Units
SCF Done: -593.099246281 Eh
Zero-point correction 0.199412 Eh
Thermal correction to Energy 0.210976 Eh
Thermal correction to Enthalpy 0.211920 Eh
Thermal correction to Gibbs Free Energy 0.160656 Eh
Sum of electronic and zero-point Energies -592.899834 Eh
Sum of electronic and thermal Energies -592.888270 Eh
Sum of electronic and thermal Enthalpies -592.887326 Eh
Sum of electronic and thermal Free Energies -592.938590 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7025 -2.0049 -3.1626 3.8099

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9289 -69.2594 -89.0159 8.6444 12.0203 -0.3949

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