GENERAL INFO

Title: 000137225
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71164
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: -706.190671842 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5625 0.0004 2.1837 5.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4385 -83.0013 -92.8746 -0.0013 10.9153 -0.0018

JOB |

Energies

Energy Value Units
SCF Done: -706.190671421 Eh
Zero-point correction 0.207350 Eh
Thermal correction to Energy 0.219612 Eh
Thermal correction to Enthalpy 0.220556 Eh
Thermal correction to Gibbs Free Energy 0.166998 Eh
Sum of electronic and zero-point Energies -705.983321 Eh
Sum of electronic and thermal Energies -705.971059 Eh
Sum of electronic and thermal Enthalpies -705.970115 Eh
Sum of electronic and thermal Free Energies -706.023673 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.5891 -0.0011 2.1146 5.9758

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.0769 -83.0011 -92.5384 -0.0091 10.3843 0.0049

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