GENERAL INFO

Title: 000214678
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/127837
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H16O2
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: -426.211349660 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9413 1.5050 -0.9352 2.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4327 -64.2299 -53.0011 -1.2052 -2.0137 -5.1670

JOB |

Energies

Energy Value Units
SCF Done: -426.211429724 Eh
Zero-point correction 0.221995 Eh
Thermal correction to Energy 0.233923 Eh
Thermal correction to Enthalpy 0.234867 Eh
Thermal correction to Gibbs Free Energy 0.184715 Eh
Sum of electronic and zero-point Energies -425.989435 Eh
Sum of electronic and thermal Energies -425.977507 Eh
Sum of electronic and thermal Enthalpies -425.976563 Eh
Sum of electronic and thermal Free Energies -426.026714 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7998 -1.1988 -1.4948 2.6288

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9223 -65.7169 -51.1956 -2.1952 1.4353 -1.0644

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