GENERAL INFO

Title: 000264796
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H17N
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: -369.278664625 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1599 0.1563 0.9055 0.9327

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1654 -56.7187 -60.1802 -0.4367 -1.8551 0.7436

JOB |

Energies

Energy Value Units
SCF Done: -369.278627326 Eh
Zero-point correction 0.237154 Eh
Thermal correction to Energy 0.247339 Eh
Thermal correction to Enthalpy 0.248283 Eh
Thermal correction to Gibbs Free Energy 0.203222 Eh
Sum of electronic and zero-point Energies -369.041473 Eh
Sum of electronic and thermal Energies -369.031288 Eh
Sum of electronic and thermal Enthalpies -369.030344 Eh
Sum of electronic and thermal Free Energies -369.075405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1617 0.1899 0.8989 0.9328

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1617 -56.6448 -60.2884 -0.4968 -1.8105 0.6751

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