GENERAL INFO

Title: 000256676
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162457
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H16N2O2
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: -954.214959102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6813 -1.1368 -2.2657 7.1460

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.7953 -132.0655 -127.9278 2.4253 -0.7699 4.0694

JOB |

Energies

Energy Value Units
SCF Done: -954.214947720 Eh
Zero-point correction 0.296598 Eh
Thermal correction to Energy 0.315919 Eh
Thermal correction to Enthalpy 0.316863 Eh
Thermal correction to Gibbs Free Energy 0.247224 Eh
Sum of electronic and zero-point Energies -953.918349 Eh
Sum of electronic and thermal Energies -953.899029 Eh
Sum of electronic and thermal Enthalpies -953.898085 Eh
Sum of electronic and thermal Free Energies -953.967724 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7375 -2.3809 0.0206 7.1459

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2651 -124.6251 -134.6398 -1.3206 -0.0707 0.0266

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