GENERAL INFO

Title: 000252467
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159217
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H20N2
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: -806.341358978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1998 2.6937 0.5540 2.7573

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6614 -103.8487 -123.4787 0.6312 1.2011 0.0946

JOB |

Energies

Energy Value Units
SCF Done: -806.341372817 Eh
Zero-point correction 0.335289 Eh
Thermal correction to Energy 0.352024 Eh
Thermal correction to Enthalpy 0.352968 Eh
Thermal correction to Gibbs Free Energy 0.292015 Eh
Sum of electronic and zero-point Energies -806.006084 Eh
Sum of electronic and thermal Energies -805.989349 Eh
Sum of electronic and thermal Enthalpies -805.988405 Eh
Sum of electronic and thermal Free Energies -806.049358 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1597 2.7310 0.3467 2.7575

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.6620 -103.6491 -123.3013 0.4392 1.3218 -1.3894

Report data Creative Commons License
This HTML file Creative Commons License