GENERAL INFO

Title: 000260379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159527
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H14O
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: -349.863876773 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3428 1.4842 -1.2685 1.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2985 -50.9636 -51.4746 -2.6306 1.1616 2.3924

JOB |

Energies

Energy Value Units
SCF Done: -349.863872386 Eh
Zero-point correction 0.192674 Eh
Thermal correction to Energy 0.203230 Eh
Thermal correction to Enthalpy 0.204174 Eh
Thermal correction to Gibbs Free Energy 0.157878 Eh
Sum of electronic and zero-point Energies -349.671198 Eh
Sum of electronic and thermal Energies -349.660642 Eh
Sum of electronic and thermal Enthalpies -349.659698 Eh
Sum of electronic and thermal Free Energies -349.705994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3494 1.4530 -1.3025 1.9823

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2947 -51.0258 -51.5743 -2.5313 1.0800 2.4172

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