GENERAL INFO

Title: 000192635
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114536
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 1
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: -801.743856400 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4725 -1.0184 -0.0025 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3128 -95.3892 -116.0761 6.4220 -0.5861 -1.1686

JOB |

Energies

Energy Value Units
SCF Done: -801.743853729 Eh
Zero-point correction 0.259052 Eh
Thermal correction to Energy 0.274983 Eh
Thermal correction to Enthalpy 0.275927 Eh
Thermal correction to Gibbs Free Energy 0.214649 Eh
Sum of electronic and zero-point Energies -801.484801 Eh
Sum of electronic and thermal Energies -801.468871 Eh
Sum of electronic and thermal Enthalpies -801.467926 Eh
Sum of electronic and thermal Free Energies -801.529205 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4711 1.0218 -0.0013 2.6740

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8636 -95.5526 -116.1411 6.8002 0.0107 -0.0317

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