GENERAL INFO

Title: 000007908
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5734
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 1
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: -291.968590411 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3699 -0.0945 0.4111 1.4334

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.5027 -46.0288 -46.6506 2.5765 -1.5707 0.7460

JOB |

Energies

Energy Value Units
SCF Done: -291.968587108 Eh
Zero-point correction 0.201964 Eh
Thermal correction to Energy 0.211562 Eh
Thermal correction to Enthalpy 0.212506 Eh
Thermal correction to Gibbs Free Energy 0.168394 Eh
Sum of electronic and zero-point Energies -291.766623 Eh
Sum of electronic and thermal Energies -291.757026 Eh
Sum of electronic and thermal Enthalpies -291.756081 Eh
Sum of electronic and thermal Free Energies -291.800193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3693 -0.0101 -0.4241 1.4335

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8118 -45.7215 -46.7177 -2.4960 -1.6880 -0.6460

Report data Creative Commons License
This HTML file Creative Commons License