GENERAL INFO

Title: 000223628
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131641
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: -953.042965841 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 -0.3041 0.3041

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.9243 -134.1119 -132.3225 -2.5600 0.0018 0.0047

JOB |

Energies

Energy Value Units
SCF Done: -953.042971649 Eh
Zero-point correction 0.276627 Eh
Thermal correction to Energy 0.294338 Eh
Thermal correction to Enthalpy 0.295282 Eh
Thermal correction to Gibbs Free Energy 0.228792 Eh
Sum of electronic and zero-point Energies -952.766344 Eh
Sum of electronic and thermal Energies -952.748634 Eh
Sum of electronic and thermal Enthalpies -952.747690 Eh
Sum of electronic and thermal Free Energies -952.814180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0000 0.3039 0.3039

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.8371 -134.1986 -132.3742 1.4474 -0.0017 0.0047

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