GENERAL INFO

Title: 000230494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140761
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: -954.242626972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4723 0.8742 -0.0360 5.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0473 -110.3370 -134.5339 -4.4612 0.4133 -2.1633

JOB |

Energies

Energy Value Units
SCF Done: -954.242629143 Eh
Zero-point correction 0.297258 Eh
Thermal correction to Energy 0.316506 Eh
Thermal correction to Enthalpy 0.317450 Eh
Thermal correction to Gibbs Free Energy 0.248102 Eh
Sum of electronic and zero-point Energies -953.945371 Eh
Sum of electronic and thermal Energies -953.926123 Eh
Sum of electronic and thermal Enthalpies -953.925179 Eh
Sum of electronic and thermal Free Energies -953.994527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.4706 0.8918 0.0124 5.5428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1096 -110.2024 -134.7226 -4.1860 -0.0185 -0.1296

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