GENERAL INFO

Title: 000256212
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163074
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H14N2O2
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: -953.017330633 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3020 -1.1854 -0.0072 3.5084

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.8275 -116.7148 -116.8352 -2.4655 -0.0194 0.0052

JOB |

Energies

Energy Value Units
SCF Done: -953.017352375 Eh
Zero-point correction 0.278344 Eh
Thermal correction to Energy 0.294291 Eh
Thermal correction to Enthalpy 0.295235 Eh
Thermal correction to Gibbs Free Energy 0.233593 Eh
Sum of electronic and zero-point Energies -952.739008 Eh
Sum of electronic and thermal Energies -952.723062 Eh
Sum of electronic and thermal Enthalpies -952.722117 Eh
Sum of electronic and thermal Free Energies -952.783759 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2747 1.2587 -0.0086 3.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.4300 -116.5669 -116.8350 2.1552 -0.0103 0.0026

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