GENERAL INFO

Title: 000028508
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23122
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -838.628211858 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3974 -4.7926 7.5963 10.0005

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2065 -111.1886 -117.8530 11.2394 -16.0748 0.8305

JOB |

Energies

Energy Value Units
SCF Done: -838.628245337 Eh
Zero-point correction 0.243081 Eh
Thermal correction to Energy 0.259259 Eh
Thermal correction to Enthalpy 0.260203 Eh
Thermal correction to Gibbs Free Energy 0.196460 Eh
Sum of electronic and zero-point Energies -838.385165 Eh
Sum of electronic and thermal Energies -838.368987 Eh
Sum of electronic and thermal Enthalpies -838.368042 Eh
Sum of electronic and thermal Free Energies -838.431786 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7568 8.1228 -0.9399 10.0002

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1318 -109.4882 -111.8927 15.3475 -3.2162 -1.7008

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