GENERAL INFO

Title: 000026732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18950
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 11 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: -706.240138232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9110 0.8621 0.0007 5.9735

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.1103 -102.7550 -86.9516 -4.8096 0.0033 0.0011

JOB |

Energies

Energy Value Units
SCF Done: -706.240139383 Eh
Zero-point correction 0.206639 Eh
Thermal correction to Energy 0.219571 Eh
Thermal correction to Enthalpy 0.220515 Eh
Thermal correction to Gibbs Free Energy 0.166222 Eh
Sum of electronic and zero-point Energies -706.033500 Eh
Sum of electronic and thermal Energies -706.020568 Eh
Sum of electronic and thermal Enthalpies -706.019624 Eh
Sum of electronic and thermal Free Energies -706.073917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9075 -0.8857 -0.0003 5.9736

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4718 -102.7752 -86.9516 4.7752 -0.0058 0.0079

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