GENERAL INFO

Title: 000092462
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59970
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: -838.706684729 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1141 3.9241 0.3799 4.0968

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8979 -97.0978 -122.0459 11.2324 1.5124 4.4270

JOB |

Energies

Energy Value Units
SCF Done: -838.706735075 Eh
Zero-point correction 0.247292 Eh
Thermal correction to Energy 0.261768 Eh
Thermal correction to Enthalpy 0.262712 Eh
Thermal correction to Gibbs Free Energy 0.207053 Eh
Sum of electronic and zero-point Energies -838.459443 Eh
Sum of electronic and thermal Energies -838.444967 Eh
Sum of electronic and thermal Enthalpies -838.444023 Eh
Sum of electronic and thermal Free Energies -838.499682 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7357 4.0075 0.4307 4.0972

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8156 -99.2590 -121.9886 10.4535 1.8627 4.3692

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