GENERAL INFO

Title: 000012233
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/6534
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -311.828580030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7321 0.2805 1.3288 2.2010

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7614 -45.3242 -44.9594 -1.5915 -4.8137 1.4403

JOB |

Energies

Energy Value Units
SCF Done: -311.828564574 Eh
Zero-point correction 0.188991 Eh
Thermal correction to Energy 0.198552 Eh
Thermal correction to Enthalpy 0.199496 Eh
Thermal correction to Gibbs Free Energy 0.155474 Eh
Sum of electronic and zero-point Energies -311.639574 Eh
Sum of electronic and thermal Energies -311.630013 Eh
Sum of electronic and thermal Enthalpies -311.629069 Eh
Sum of electronic and thermal Free Energies -311.673090 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7271 0.5638 1.2427 2.2012

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.7279 -44.7214 -45.6332 -2.6150 -4.4111 1.3584

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