GENERAL INFO

Title: 000169963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102638
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 10 N 2 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: -798.493325425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6893 2.7693 0.6253 5.4817

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.7846 -108.7135 -108.3427 7.0828 -4.5628 0.0755

JOB |

Energies

Energy Value Units
SCF Done: -798.493344812 Eh
Zero-point correction 0.210640 Eh
Thermal correction to Energy 0.224288 Eh
Thermal correction to Enthalpy 0.225232 Eh
Thermal correction to Gibbs Free Energy 0.169590 Eh
Sum of electronic and zero-point Energies -798.282705 Eh
Sum of electronic and thermal Energies -798.269057 Eh
Sum of electronic and thermal Enthalpies -798.268112 Eh
Sum of electronic and thermal Free Energies -798.323755 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8937 -2.4665 0.1156 5.4814

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.0579 -108.0198 -108.9091 9.8665 0.6678 -0.3499

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