GENERAL INFO

Title: 000092215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60155
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: -349.842133889 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1270 1.6970 0.3053 2.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.9407 -50.9948 -48.9705 -6.9732 -0.5772 -1.0376

JOB |

Energies

Energy Value Units
SCF Done: -349.842104670 Eh
Zero-point correction 0.195079 Eh
Thermal correction to Energy 0.205117 Eh
Thermal correction to Enthalpy 0.206061 Eh
Thermal correction to Gibbs Free Energy 0.158839 Eh
Sum of electronic and zero-point Energies -349.647026 Eh
Sum of electronic and thermal Energies -349.636988 Eh
Sum of electronic and thermal Enthalpies -349.636044 Eh
Sum of electronic and thermal Free Energies -349.683265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1143 1.7223 0.2456 2.7381

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2538 -51.1903 -48.8914 -7.2247 -0.4212 -1.0326

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