GENERAL INFO

Title: 000206845
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123812
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14N2O
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: -839.827614014 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2102 -1.2399 -1.0500 3.5979

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.2805 -116.1823 -113.0012 11.4114 -1.2945 -4.0944

JOB |

Energies

Energy Value Units
SCF Done: -839.827631434 Eh
Zero-point correction 0.267974 Eh
Thermal correction to Energy 0.283194 Eh
Thermal correction to Enthalpy 0.284139 Eh
Thermal correction to Gibbs Free Energy 0.224678 Eh
Sum of electronic and zero-point Energies -839.559658 Eh
Sum of electronic and thermal Energies -839.544437 Eh
Sum of electronic and thermal Enthalpies -839.543493 Eh
Sum of electronic and thermal Free Energies -839.602954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2454 1.1527 -1.0415 3.5981

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8975 -115.4988 -112.9627 11.4223 1.2188 4.1419

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