GENERAL INFO

Title: 000147832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80620
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: -803.961113380 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4552 -1.2577 0.0076 4.6293

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.6160 -102.8900 -123.4417 -5.2034 0.0584 -0.1685

JOB |

Energies

Energy Value Units
SCF Done: -803.961109391 Eh
Zero-point correction 0.289955 Eh
Thermal correction to Energy 0.306660 Eh
Thermal correction to Enthalpy 0.307604 Eh
Thermal correction to Gibbs Free Energy 0.245905 Eh
Sum of electronic and zero-point Energies -803.671154 Eh
Sum of electronic and thermal Energies -803.654450 Eh
Sum of electronic and thermal Enthalpies -803.653505 Eh
Sum of electronic and thermal Free Energies -803.715204 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4811 -1.1621 0.0011 4.6294

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6231 -102.6963 -123.4430 5.3213 0.0004 0.0004

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