GENERAL INFO

Title: 000251181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155229
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O2
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: -425.040431959 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2932 2.1030 -0.6870 3.1864

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.9489 -54.3751 -55.6897 -5.5403 0.5031 -3.2456

JOB |

Energies

Energy Value Units
SCF Done: -425.040464586 Eh
Zero-point correction 0.201998 Eh
Thermal correction to Energy 0.211685 Eh
Thermal correction to Enthalpy 0.212630 Eh
Thermal correction to Gibbs Free Energy 0.168166 Eh
Sum of electronic and zero-point Energies -424.838466 Eh
Sum of electronic and thermal Energies -424.828779 Eh
Sum of electronic and thermal Enthalpies -424.827835 Eh
Sum of electronic and thermal Free Energies -424.872299 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3595 2.0460 -0.6332 3.1866

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.3335 -53.6472 -55.8062 -5.1956 0.2346 -3.3163

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