GENERAL INFO

Title: 000104949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109158
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: -803.959191372 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0052 0.0000 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0849 -104.9099 -124.2333 0.0007 0.0438 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -803.959191370 Eh
Zero-point correction 0.290056 Eh
Thermal correction to Energy 0.307213 Eh
Thermal correction to Enthalpy 0.308158 Eh
Thermal correction to Gibbs Free Energy 0.244813 Eh
Sum of electronic and zero-point Energies -803.669135 Eh
Sum of electronic and thermal Energies -803.651978 Eh
Sum of electronic and thermal Enthalpies -803.651034 Eh
Sum of electronic and thermal Free Energies -803.714378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0052 0.0000 0.0052

Quadrupole moment

XX YY ZZ XY XZ YZ
-44.0850 -104.9099 -124.2333 0.0002 0.0623 0.0000

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