GENERAL INFO

Title: 000030152
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -369.644821315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7706 0.0003 0.0002 3.7706

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.1529 -47.4817 -49.8384 -0.0006 -0.0004 0.0452

JOB |

Energies

Energy Value Units
SCF Done: -369.644773803 Eh
Zero-point correction 0.253644 Eh
Thermal correction to Energy 0.263256 Eh
Thermal correction to Enthalpy 0.264200 Eh
Thermal correction to Gibbs Free Energy 0.220324 Eh
Sum of electronic and zero-point Energies -369.391130 Eh
Sum of electronic and thermal Energies -369.381518 Eh
Sum of electronic and thermal Enthalpies -369.380573 Eh
Sum of electronic and thermal Free Energies -369.424450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5869 0.0000 0.0000 3.5869

Quadrupole moment

XX YY ZZ XY XZ YZ
-39.4350 -47.4813 -49.8392 0.0000 0.0000 0.0161

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