GENERAL INFO

Title: 000299095
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188332
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: -798.351598707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0002 0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.5876 -84.2444 -105.6229 -37.5444 -0.0233 0.0092

JOB |

Energies

Energy Value Units
SCF Done: -798.351612821 Eh
Zero-point correction 0.204439 Eh
Thermal correction to Energy 0.220576 Eh
Thermal correction to Enthalpy 0.221520 Eh
Thermal correction to Gibbs Free Energy 0.160965 Eh
Sum of electronic and zero-point Energies -798.147173 Eh
Sum of electronic and thermal Energies -798.131037 Eh
Sum of electronic and thermal Enthalpies -798.130092 Eh
Sum of electronic and thermal Free Energies -798.190648 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0002 -0.0003 0.0003

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2340 -96.5970 -105.6248 41.6020 0.0026 -0.0020

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