GENERAL INFO

Title: 000011529
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7140
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 2
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: -425.051258941 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1989 1.5955 0.0000 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6110 -60.4682 -54.4735 -6.5562 -0.0107 0.0205

JOB |

Energies

Energy Value Units
SCF Done: -425.051259370 Eh
Zero-point correction 0.199038 Eh
Thermal correction to Energy 0.209898 Eh
Thermal correction to Enthalpy 0.210842 Eh
Thermal correction to Gibbs Free Energy 0.161683 Eh
Sum of electronic and zero-point Energies -424.852222 Eh
Sum of electronic and thermal Energies -424.841362 Eh
Sum of electronic and thermal Enthalpies -424.840417 Eh
Sum of electronic and thermal Free Energies -424.889576 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1927 -1.6002 -0.0027 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6748 -60.5642 -54.4735 6.6152 0.0144 0.0132

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