GENERAL INFO

Title: 000063121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43988
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 12 N 2 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: -762.543812619 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9279 6.2919 -3.7235 8.2994

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.1180 -111.2974 -106.1594 -9.8818 7.4227 8.3100

JOB |

Energies

Energy Value Units
SCF Done: -762.543746524 Eh
Zero-point correction 0.233031 Eh
Thermal correction to Energy 0.247120 Eh
Thermal correction to Enthalpy 0.248064 Eh
Thermal correction to Gibbs Free Energy 0.188457 Eh
Sum of electronic and zero-point Energies -762.310716 Eh
Sum of electronic and thermal Energies -762.296626 Eh
Sum of electronic and thermal Enthalpies -762.295682 Eh
Sum of electronic and thermal Free Energies -762.355289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0447 6.5695 -0.5202 8.2993

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7129 -112.1055 -100.1879 13.8839 -0.4258 0.2497

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