GENERAL INFO

Title: 000114544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94096
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: -425.029329211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7147 2.7252 -0.2775 3.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.2904 -54.7386 -56.7763 -6.1870 0.8671 -3.0758

JOB |

Energies

Energy Value Units
SCF Done: -425.029352149 Eh
Zero-point correction 0.203013 Eh
Thermal correction to Energy 0.212418 Eh
Thermal correction to Enthalpy 0.213362 Eh
Thermal correction to Gibbs Free Energy 0.169256 Eh
Sum of electronic and zero-point Energies -424.826339 Eh
Sum of electronic and thermal Energies -424.816934 Eh
Sum of electronic and thermal Enthalpies -424.815990 Eh
Sum of electronic and thermal Free Energies -424.860096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6564 2.7675 -0.2033 3.2317

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9351 -54.9086 -56.9289 -6.1939 0.7614 -3.0228

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