GENERAL INFO

Title: 000042538
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31811
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 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: -389.115186624 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5856 0.7599 1.3389 2.2100

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3410 -58.6081 -54.4361 4.7612 5.9569 -1.4928

JOB |

Energies

Energy Value Units
SCF Done: -389.115184209 Eh
Zero-point correction 0.221520 Eh
Thermal correction to Energy 0.233618 Eh
Thermal correction to Enthalpy 0.234562 Eh
Thermal correction to Gibbs Free Energy 0.182354 Eh
Sum of electronic and zero-point Energies -388.893664 Eh
Sum of electronic and thermal Energies -388.881566 Eh
Sum of electronic and thermal Enthalpies -388.880622 Eh
Sum of electronic and thermal Free Energies -388.932830 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5809 0.7504 1.3499 2.2101

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.3666 -58.7116 -54.4946 4.8288 6.0589 -1.6711

Report data Creative Commons License
This HTML file Creative Commons License