GENERAL INFO

Title: 000140133
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73934
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: -349.864303154 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9939 -0.6179 1.0961 2.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.9280 -53.0571 -50.2047 -1.4110 -1.8961 0.5907

JOB |

Energies

Energy Value Units
SCF Done: -349.864290782 Eh
Zero-point correction 0.192990 Eh
Thermal correction to Energy 0.203549 Eh
Thermal correction to Enthalpy 0.204494 Eh
Thermal correction to Gibbs Free Energy 0.157337 Eh
Sum of electronic and zero-point Energies -349.671301 Eh
Sum of electronic and thermal Energies -349.660741 Eh
Sum of electronic and thermal Enthalpies -349.659797 Eh
Sum of electronic and thermal Free Energies -349.706954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0167 0.6150 -1.0552 2.3577

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3387 -53.0954 -50.1209 1.2703 2.0609 0.5697

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