GENERAL INFO

Title: 000137018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71339
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: -349.891374080 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6907 0.4788 0.9513 1.9982

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.1994 -51.4194 -50.4793 -0.2464 -3.1850 -0.9267

JOB |

Energies

Energy Value Units
SCF Done: -349.891382125 Eh
Zero-point correction 0.196768 Eh
Thermal correction to Energy 0.205191 Eh
Thermal correction to Enthalpy 0.206135 Eh
Thermal correction to Gibbs Free Energy 0.164250 Eh
Sum of electronic and zero-point Energies -349.694615 Eh
Sum of electronic and thermal Energies -349.686192 Eh
Sum of electronic and thermal Enthalpies -349.685247 Eh
Sum of electronic and thermal Free Energies -349.727133 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6813 0.4699 -0.9720 1.9981

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.0820 -51.3860 -50.5359 0.1675 -3.1384 0.9924

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