GENERAL INFO

Title: 000045867
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31609
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 18 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: -805.089149877 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6164 0.1968 4.7199 4.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.7831 -110.4092 -131.8731 1.6034 0.0244 -0.5373

JOB |

Energies

Energy Value Units
SCF Done: -805.089182410 Eh
Zero-point correction 0.311585 Eh
Thermal correction to Energy 0.329042 Eh
Thermal correction to Enthalpy 0.329986 Eh
Thermal correction to Gibbs Free Energy 0.266144 Eh
Sum of electronic and zero-point Energies -804.777597 Eh
Sum of electronic and thermal Energies -804.760141 Eh
Sum of electronic and thermal Enthalpies -804.759196 Eh
Sum of electronic and thermal Free Energies -804.823038 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7502 -0.3810 -4.6603 4.9927

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3213 -110.3608 -132.0857 -2.4104 -1.1236 -2.2464

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