GENERAL INFO

Title: 000287972
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184522
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C8H14O2
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: -462.981856111 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2170 -0.4767 -0.4041 0.6615

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.1619 -57.7262 -63.9772 0.9959 3.4645 0.8840

JOB |

Energies

Energy Value Units
SCF Done: -462.981876040 Eh
Zero-point correction 0.201292 Eh
Thermal correction to Energy 0.214299 Eh
Thermal correction to Enthalpy 0.215243 Eh
Thermal correction to Gibbs Free Energy 0.161200 Eh
Sum of electronic and zero-point Energies -462.780584 Eh
Sum of electronic and thermal Energies -462.767577 Eh
Sum of electronic and thermal Enthalpies -462.766633 Eh
Sum of electronic and thermal Free Energies -462.820676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1930 -0.6328 0.0081 0.6616

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.6777 -59.1013 -62.0290 -3.2802 2.5331 2.6842

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