GENERAL INFO

Title: 000110466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89010
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -836.378226642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4955 6.8763 -0.0011 7.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7578 -116.6377 -103.9389 -18.2930 -0.0012 -0.0076

JOB |

Energies

Energy Value Units
SCF Done: -836.378226640 Eh
Zero-point correction 0.212543 Eh
Thermal correction to Energy 0.225461 Eh
Thermal correction to Enthalpy 0.226405 Eh
Thermal correction to Gibbs Free Energy 0.172283 Eh
Sum of electronic and zero-point Energies -836.165684 Eh
Sum of electronic and thermal Energies -836.152766 Eh
Sum of electronic and thermal Enthalpies -836.151821 Eh
Sum of electronic and thermal Free Energies -836.205944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4955 -6.8763 0.0014 7.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6475 -115.9817 -103.9390 -18.0177 0.0076 0.0127

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