GENERAL INFO

Title: 000031999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19861
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: -879.071168375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8107 1.5016 -1.5508 2.3059

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8303 -115.6285 -119.7701 9.0376 6.1178 -2.4760

JOB |

Energies

Energy Value Units
SCF Done: -879.071147804 Eh
Zero-point correction 0.293611 Eh
Thermal correction to Energy 0.311480 Eh
Thermal correction to Enthalpy 0.312424 Eh
Thermal correction to Gibbs Free Energy 0.246606 Eh
Sum of electronic and zero-point Energies -878.777537 Eh
Sum of electronic and thermal Energies -878.759668 Eh
Sum of electronic and thermal Enthalpies -878.758723 Eh
Sum of electronic and thermal Free Energies -878.824542 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8356 -2.0304 0.7062 2.3064

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7464 -114.7482 -120.9862 -5.3070 -9.5872 0.4771

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