GENERAL INFO

Title: 000144544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -652.850204449 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4657 0.0000 0.0000 1.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0541 -86.3243 -101.0016 0.0000 -0.0001 0.2933

JOB |

Energies

Energy Value Units
SCF Done: -652.850223056 Eh
Zero-point correction 0.292369 Eh
Thermal correction to Energy 0.304773 Eh
Thermal correction to Enthalpy 0.305717 Eh
Thermal correction to Gibbs Free Energy 0.254348 Eh
Sum of electronic and zero-point Energies -652.557854 Eh
Sum of electronic and thermal Energies -652.545450 Eh
Sum of electronic and thermal Enthalpies -652.544506 Eh
Sum of electronic and thermal Free Energies -652.595875 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4657 0.0000 0.0000 1.4657

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.4256 -86.3489 -100.9771 0.0000 0.0000 -0.6710

Report data Creative Commons License
This HTML file Creative Commons License