GENERAL INFO

Title: 000151341
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94441
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 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: -879.099195604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3948 -2.9836 0.0732 3.8265

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.4674 -98.1962 -128.5001 10.8340 1.1187 -1.1039

JOB |

Energies

Energy Value Units
SCF Done: -879.099184822 Eh
Zero-point correction 0.294113 Eh
Thermal correction to Energy 0.311913 Eh
Thermal correction to Enthalpy 0.312857 Eh
Thermal correction to Gibbs Free Energy 0.249538 Eh
Sum of electronic and zero-point Energies -878.805072 Eh
Sum of electronic and thermal Energies -878.787272 Eh
Sum of electronic and thermal Enthalpies -878.786327 Eh
Sum of electronic and thermal Free Energies -878.849646 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2932 3.0613 -0.1060 3.8264

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8571 -99.1094 -128.4731 -12.5059 -0.8904 -1.1295

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