GENERAL INFO

Title: 000243043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148017
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H12N2O
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: -876.598598486 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 4.6423 0.0000 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1517 -134.1506 -109.3543 0.0000 0.0015 0.0040

JOB |

Energies

Energy Value Units
SCF Done: -876.598598486 Eh
Zero-point correction 0.247312 Eh
Thermal correction to Energy 0.261623 Eh
Thermal correction to Enthalpy 0.262567 Eh
Thermal correction to Gibbs Free Energy 0.204988 Eh
Sum of electronic and zero-point Energies -876.351286 Eh
Sum of electronic and thermal Energies -876.336976 Eh
Sum of electronic and thermal Enthalpies -876.336032 Eh
Sum of electronic and thermal Free Energies -876.393610 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -4.6423 0.0017 4.6423

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1517 -133.9930 -109.3543 0.0000 -0.0008 0.0134

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