GENERAL INFO

Title: 000291957
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192319
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: -425.023045448 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0439 0.2772 -0.5994 1.2352

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.9597 -61.3166 -54.0224 -1.3739 -3.8314 -5.1456

JOB |

Energies

Energy Value Units
SCF Done: -425.023003519 Eh
Zero-point correction 0.201277 Eh
Thermal correction to Energy 0.211511 Eh
Thermal correction to Enthalpy 0.212456 Eh
Thermal correction to Gibbs Free Energy 0.165475 Eh
Sum of electronic and zero-point Energies -424.821727 Eh
Sum of electronic and thermal Energies -424.811492 Eh
Sum of electronic and thermal Enthalpies -424.810548 Eh
Sum of electronic and thermal Free Energies -424.857528 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0684 0.3193 -0.5312 1.2351

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3275 -60.7842 -54.2073 -1.5771 -4.1904 -5.3112

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