GENERAL INFO

Title: 000097109
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63815
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 16 N 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: -803.957349088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9775 -3.3655 0.0608 5.2107

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9022 -97.8840 -123.2370 6.8190 1.0812 -0.9093

JOB |

Energies

Energy Value Units
SCF Done: -803.957347461 Eh
Zero-point correction 0.290703 Eh
Thermal correction to Energy 0.307250 Eh
Thermal correction to Enthalpy 0.308194 Eh
Thermal correction to Gibbs Free Energy 0.247190 Eh
Sum of electronic and zero-point Energies -803.666644 Eh
Sum of electronic and thermal Energies -803.650098 Eh
Sum of electronic and thermal Enthalpies -803.649154 Eh
Sum of electronic and thermal Free Energies -803.710158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9674 3.3765 -0.1068 5.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.9024 -98.2363 -123.2130 -7.0981 -1.0230 -0.9095

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