GENERAL INFO

Title: 000013278
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10141
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 9 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: -743.129971090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0938 -2.7952 0.3204 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.7732 -104.0733 -100.4812 -6.6256 -9.1566 -1.1614

JOB |

Energies

Energy Value Units
SCF Done: -743.129955747 Eh
Zero-point correction 0.191678 Eh
Thermal correction to Energy 0.204284 Eh
Thermal correction to Enthalpy 0.205228 Eh
Thermal correction to Gibbs Free Energy 0.151878 Eh
Sum of electronic and zero-point Energies -742.938278 Eh
Sum of electronic and thermal Energies -742.925672 Eh
Sum of electronic and thermal Enthalpies -742.924728 Eh
Sum of electronic and thermal Free Energies -742.978077 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0518 -2.3919 1.5660 4.1817

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4723 -104.3306 -100.9505 -9.8453 -5.2402 0.6243

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