GENERAL INFO

Title: 000264940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H18N2
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: -881.250236464 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7055 0.2140 -0.0904 0.7428

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.7094 -124.3798 -134.1367 3.1030 -2.3699 3.1894

JOB |

Energies

Energy Value Units
SCF Done: -881.250226779 Eh
Zero-point correction 0.323441 Eh
Thermal correction to Energy 0.341520 Eh
Thermal correction to Enthalpy 0.342464 Eh
Thermal correction to Gibbs Free Energy 0.275993 Eh
Sum of electronic and zero-point Energies -880.926786 Eh
Sum of electronic and thermal Energies -880.908707 Eh
Sum of electronic and thermal Enthalpies -880.907763 Eh
Sum of electronic and thermal Free Energies -880.974234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7104 -0.1853 0.1141 0.7430

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.2059 -123.5399 -134.8208 -3.2272 3.4900 1.3666

Report data Creative Commons License
This HTML file Creative Commons License