GENERAL INFO

Title: 000150718
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99772
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: -954.241304055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0235 1.5504 -0.2131 1.5652

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8012 -116.0289 -126.4669 -1.9111 1.4607 9.6952

JOB |

Energies

Energy Value Units
SCF Done: -954.241316145 Eh
Zero-point correction 0.300117 Eh
Thermal correction to Energy 0.318065 Eh
Thermal correction to Enthalpy 0.319009 Eh
Thermal correction to Gibbs Free Energy 0.252046 Eh
Sum of electronic and zero-point Energies -953.941199 Eh
Sum of electronic and thermal Energies -953.923251 Eh
Sum of electronic and thermal Enthalpies -953.922307 Eh
Sum of electronic and thermal Free Energies -953.989270 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1156 -1.5539 0.1440 1.5648

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0191 -116.4754 -125.5692 1.4514 -1.9560 9.9986

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