GENERAL INFO

Title: 000030889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20524
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 19 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: -370.463776222 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0583 -0.6877 0.2530 0.7351

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6783 -60.2060 -60.8849 -0.4020 -0.1904 1.7515

JOB |

Energies

Energy Value Units
SCF Done: -370.463721753 Eh
Zero-point correction 0.255296 Eh
Thermal correction to Energy 0.267724 Eh
Thermal correction to Enthalpy 0.268669 Eh
Thermal correction to Gibbs Free Energy 0.219091 Eh
Sum of electronic and zero-point Energies -370.208426 Eh
Sum of electronic and thermal Energies -370.195997 Eh
Sum of electronic and thermal Enthalpies -370.195053 Eh
Sum of electronic and thermal Free Energies -370.244631 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0502 -0.7138 -0.1659 0.7346

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.6969 -60.6837 -60.4634 0.3747 -0.2415 -1.8422

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