GENERAL INFO

Title: 000095311
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61099
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: -762.525761128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4628 6.6284 2.6791 7.1643

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0728 -122.8989 -98.8551 1.7349 3.5911 -5.8256

JOB |

Energies

Energy Value Units
SCF Done: -762.525785407 Eh
Zero-point correction 0.232564 Eh
Thermal correction to Energy 0.246748 Eh
Thermal correction to Enthalpy 0.247693 Eh
Thermal correction to Gibbs Free Energy 0.189761 Eh
Sum of electronic and zero-point Energies -762.293221 Eh
Sum of electronic and thermal Energies -762.279037 Eh
Sum of electronic and thermal Enthalpies -762.278093 Eh
Sum of electronic and thermal Free Energies -762.336024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0002 -6.8459 -1.8599 7.1642

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9807 -123.8975 -97.6938 0.5974 -3.1413 -2.8100

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