GENERAL INFO

Title: 000242933
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/148104
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H18O2
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: -465.477437597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6390 3.1436 0.5374 3.2526

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1084 -72.3257 -60.2261 -3.2988 -0.8612 -0.8202

JOB |

Energies

Energy Value Units
SCF Done: -465.477455115 Eh
Zero-point correction 0.249225 Eh
Thermal correction to Energy 0.262548 Eh
Thermal correction to Enthalpy 0.263492 Eh
Thermal correction to Gibbs Free Energy 0.209665 Eh
Sum of electronic and zero-point Energies -465.228230 Eh
Sum of electronic and thermal Energies -465.214907 Eh
Sum of electronic and thermal Enthalpies -465.213963 Eh
Sum of electronic and thermal Free Energies -465.267791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0460 3.0278 0.5636 3.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.0143 -71.0483 -60.1127 -3.8275 -0.7759 -0.4978

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