GENERAL INFO

Title: 000102911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83963
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: -425.025664519 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6979 -2.9243 0.4797 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6914 -61.4171 -56.1004 0.3607 2.5555 -1.5328

JOB |

Energies

Energy Value Units
SCF Done: -425.025764023 Eh
Zero-point correction 0.202394 Eh
Thermal correction to Energy 0.212014 Eh
Thermal correction to Enthalpy 0.212959 Eh
Thermal correction to Gibbs Free Energy 0.168100 Eh
Sum of electronic and zero-point Energies -424.823370 Eh
Sum of electronic and thermal Energies -424.813750 Eh
Sum of electronic and thermal Enthalpies -424.812805 Eh
Sum of electronic and thermal Free Energies -424.857664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5210 -2.9639 0.4613 3.0445

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.6535 -61.6039 -56.1839 -0.2741 2.3298 -1.7111

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