GENERAL INFO

Title: 000262013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168778
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H16N2O
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: -955.127669999 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8584 -2.6237 -2.1177 6.7594

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.2785 -137.4881 -137.3244 18.1703 3.2423 11.1533

JOB |

Energies

Energy Value Units
SCF Done: -955.127660278 Eh
Zero-point correction 0.303695 Eh
Thermal correction to Energy 0.323281 Eh
Thermal correction to Enthalpy 0.324225 Eh
Thermal correction to Gibbs Free Energy 0.251118 Eh
Sum of electronic and zero-point Energies -954.823966 Eh
Sum of electronic and thermal Energies -954.804380 Eh
Sum of electronic and thermal Enthalpies -954.803435 Eh
Sum of electronic and thermal Free Energies -954.876542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.1444 -3.1000 -3.1014 6.7597

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.9241 -147.3057 -134.7564 13.3161 6.0440 7.3406

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