GENERAL INFO

Title: 000031420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20237
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: -798.483230116 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8629 -0.0003 -0.0062 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.5644 -99.3996 -109.0826 -0.0056 -0.0086 -0.0031

JOB |

Energies

Energy Value Units
SCF Done: -798.483230116 Eh
Zero-point correction 0.210172 Eh
Thermal correction to Energy 0.223599 Eh
Thermal correction to Enthalpy 0.224543 Eh
Thermal correction to Gibbs Free Energy 0.170891 Eh
Sum of electronic and zero-point Energies -798.273058 Eh
Sum of electronic and thermal Energies -798.259632 Eh
Sum of electronic and thermal Enthalpies -798.258687 Eh
Sum of electronic and thermal Free Energies -798.312339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8629 -0.0001 0.0061 3.8629

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.9656 -99.3996 -109.0826 0.0037 -0.0072 0.0063

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