GENERAL INFO

Title: 000232475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139103
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H28O
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: -624.645054522 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9549 -0.5439 0.8489 2.1996

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4759 -96.8032 -94.8962 -4.4889 3.6447 2.4631

JOB |

Energies

Energy Value Units
SCF Done: -624.644951229 Eh
Zero-point correction 0.393111 Eh
Thermal correction to Energy 0.411162 Eh
Thermal correction to Enthalpy 0.412106 Eh
Thermal correction to Gibbs Free Energy 0.346906 Eh
Sum of electronic and zero-point Energies -624.251841 Eh
Sum of electronic and thermal Energies -624.233789 Eh
Sum of electronic and thermal Enthalpies -624.232845 Eh
Sum of electronic and thermal Free Energies -624.298045 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9358 0.3813 0.9725 2.1997

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9858 -95.8321 -96.1113 -3.7890 -4.6904 -2.7532

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