GENERAL INFO

Title: 000134460
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74427
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: -425.055466757 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4744 0.2537 1.2821 1.3904

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.6200 -56.2869 -61.2453 1.2926 1.5915 -2.6013

JOB |

Energies

Energy Value Units
SCF Done: -425.055421775 Eh
Zero-point correction 0.199478 Eh
Thermal correction to Energy 0.210659 Eh
Thermal correction to Enthalpy 0.211603 Eh
Thermal correction to Gibbs Free Energy 0.161307 Eh
Sum of electronic and zero-point Energies -424.855943 Eh
Sum of electronic and thermal Energies -424.844763 Eh
Sum of electronic and thermal Enthalpies -424.843818 Eh
Sum of electronic and thermal Free Energies -424.894115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4542 0.0897 -1.3110 1.3903

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7245 -55.6660 -61.8137 -1.3114 1.6895 1.9903

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