GENERAL INFO

Title: 000290944
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182279
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H20N2
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: -654.045495604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9351 -1.0848 0.9027 2.3951

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0353 -91.0424 -99.1520 1.0926 2.7071 -4.0436

JOB |

Energies

Energy Value Units
SCF Done: -654.045473677 Eh
Zero-point correction 0.311885 Eh
Thermal correction to Energy 0.326950 Eh
Thermal correction to Enthalpy 0.327894 Eh
Thermal correction to Gibbs Free Energy 0.268913 Eh
Sum of electronic and zero-point Energies -653.733589 Eh
Sum of electronic and thermal Energies -653.718524 Eh
Sum of electronic and thermal Enthalpies -653.717579 Eh
Sum of electronic and thermal Free Energies -653.776560 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9639 1.1522 0.7442 2.3954

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.5439 -89.8188 -100.5169 0.1481 -2.3091 2.3529

Report data Creative Commons License
This HTML file Creative Commons License