GENERAL INFO

Title: 000017201
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11886
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 2 O 2
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: -954.210252504 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0710 -6.9277 0.7214 6.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5978 -93.5201 -119.9160 -0.3365 -0.1959 -1.2656

JOB |

Energies

Energy Value Units
SCF Done: -954.210245642 Eh
Zero-point correction 0.296062 Eh
Thermal correction to Energy 0.314763 Eh
Thermal correction to Enthalpy 0.315707 Eh
Thermal correction to Gibbs Free Energy 0.247681 Eh
Sum of electronic and zero-point Energies -953.914184 Eh
Sum of electronic and thermal Energies -953.895483 Eh
Sum of electronic and thermal Enthalpies -953.894539 Eh
Sum of electronic and thermal Free Energies -953.962565 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0506 -6.9402 -0.5925 6.9656

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.5993 -94.7035 -120.0206 -0.2590 -0.2110 0.3279

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