GENERAL INFO

Title: 000007507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 1
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: -349.889048224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4682 -1.3109 0.9688 1.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4927 -51.8066 -50.9937 3.3103 -3.2506 0.4710

JOB |

Energies

Energy Value Units
SCF Done: -349.889040525 Eh
Zero-point correction 0.198628 Eh
Thermal correction to Energy 0.207126 Eh
Thermal correction to Enthalpy 0.208071 Eh
Thermal correction to Gibbs Free Energy 0.165890 Eh
Sum of electronic and zero-point Energies -349.690413 Eh
Sum of electronic and thermal Energies -349.681914 Eh
Sum of electronic and thermal Enthalpies -349.680970 Eh
Sum of electronic and thermal Free Energies -349.723150 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4750 1.3136 0.9618 1.6959

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.4971 -51.8512 -51.0000 3.2403 3.1885 -0.4930

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