GENERAL INFO

Title: 000151706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99245
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 10 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: -761.354188412 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2518 4.5158 0.0002 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8765 -88.1508 -110.4211 3.1380 0.0011 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -761.354176817 Eh
Zero-point correction 0.211560 Eh
Thermal correction to Energy 0.224457 Eh
Thermal correction to Enthalpy 0.225401 Eh
Thermal correction to Gibbs Free Energy 0.172563 Eh
Sum of electronic and zero-point Energies -761.142617 Eh
Sum of electronic and thermal Energies -761.129720 Eh
Sum of electronic and thermal Enthalpies -761.128776 Eh
Sum of electronic and thermal Free Energies -761.181614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1317 4.5209 0.0002 4.5228

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7140 -88.1008 -110.4211 3.6856 0.0011 -0.0013

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