GENERAL INFO

Title: 000271596
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H10N2O2
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: -798.462510629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8172 -0.0001 0.0000 4.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.8368 -109.0380 -107.9989 -0.0008 -0.0013 -2.1768

JOB |

Energies

Energy Value Units
SCF Done: -798.462511662 Eh
Zero-point correction 0.210085 Eh
Thermal correction to Energy 0.224299 Eh
Thermal correction to Enthalpy 0.225244 Eh
Thermal correction to Gibbs Free Energy 0.169692 Eh
Sum of electronic and zero-point Energies -798.252427 Eh
Sum of electronic and thermal Energies -798.238212 Eh
Sum of electronic and thermal Enthalpies -798.237268 Eh
Sum of electronic and thermal Free Energies -798.292820 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8172 0.0000 0.0001 4.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8797 -109.1089 -107.9280 0.0000 0.0004 -2.1589

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