GENERAL INFO

Title: 000272057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171555
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H10N2O2
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: -836.420326826 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7201 0.7327 -0.2373 3.7990

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0548 -99.4178 -111.3147 17.5629 -4.0778 -6.9262

JOB |

Energies

Energy Value Units
SCF Done: -836.420346667 Eh
Zero-point correction 0.211195 Eh
Thermal correction to Energy 0.226725 Eh
Thermal correction to Enthalpy 0.227670 Eh
Thermal correction to Gibbs Free Energy 0.167420 Eh
Sum of electronic and zero-point Energies -836.209152 Eh
Sum of electronic and thermal Energies -836.193621 Eh
Sum of electronic and thermal Enthalpies -836.192677 Eh
Sum of electronic and thermal Free Energies -836.252927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7680 0.1537 0.4622 3.7993

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8813 -102.8359 -113.1201 17.3763 3.2600 -1.4808

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