GENERAL INFO

Title: 000213085
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125007
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: -424.988177179 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2664 -0.1003 -0.1376 0.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.4843 -62.8377 -55.1694 -7.6693 0.2241 1.1983

JOB |

Energies

Energy Value Units
SCF Done: -424.988184336 Eh
Zero-point correction 0.197465 Eh
Thermal correction to Energy 0.209168 Eh
Thermal correction to Enthalpy 0.210113 Eh
Thermal correction to Gibbs Free Energy 0.160338 Eh
Sum of electronic and zero-point Energies -424.790720 Eh
Sum of electronic and thermal Energies -424.779016 Eh
Sum of electronic and thermal Enthalpies -424.778072 Eh
Sum of electronic and thermal Free Energies -424.827847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2645 0.1122 -0.1322 0.3162

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.6429 -61.7978 -55.0760 -7.9321 0.2999 -0.4857

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