GENERAL INFO

Title: 000269152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163857
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O
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: -879.116783330 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5881 -4.7255 0.1039 5.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7753 -112.7961 -126.8777 -0.7727 -1.0458 -2.8097

JOB |

Energies

Energy Value Units
SCF Done: -879.116770803 Eh
Zero-point correction 0.292877 Eh
Thermal correction to Energy 0.311264 Eh
Thermal correction to Enthalpy 0.312208 Eh
Thermal correction to Gibbs Free Energy 0.244672 Eh
Sum of electronic and zero-point Energies -878.823894 Eh
Sum of electronic and thermal Energies -878.805507 Eh
Sum of electronic and thermal Enthalpies -878.804563 Eh
Sum of electronic and thermal Free Energies -878.872099 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6414 4.6970 -0.0270 5.3889

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7801 -112.6521 -127.0003 -0.7434 1.1616 2.3501

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