GENERAL INFO

Title: 000024020
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17897
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: -425.052178697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6897 0.5114 1.5763 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.2693 -55.6564 -60.9803 -0.0330 -2.2050 -2.3942

JOB |

Energies

Energy Value Units
SCF Done: -425.052171948 Eh
Zero-point correction 0.198859 Eh
Thermal correction to Energy 0.210585 Eh
Thermal correction to Enthalpy 0.211529 Eh
Thermal correction to Gibbs Free Energy 0.158501 Eh
Sum of electronic and zero-point Energies -424.853313 Eh
Sum of electronic and thermal Energies -424.841587 Eh
Sum of electronic and thermal Enthalpies -424.840643 Eh
Sum of electronic and thermal Free Energies -424.893671 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6835 0.3931 -1.6125 1.7950

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.3096 -55.3218 -61.4123 -0.2712 -2.2222 2.0422

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