GENERAL INFO

Title: 000012989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/10373
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 O 3
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: -500.178090724 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0377 -0.5032 -0.7121 0.8727

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8494 -56.5808 -66.5017 -3.5423 0.6222 2.9912

JOB |

Energies

Energy Value Units
SCF Done: -500.178087092 Eh
Zero-point correction 0.203021 Eh
Thermal correction to Energy 0.215739 Eh
Thermal correction to Enthalpy 0.216683 Eh
Thermal correction to Gibbs Free Energy 0.160978 Eh
Sum of electronic and zero-point Energies -499.975067 Eh
Sum of electronic and thermal Energies -499.962349 Eh
Sum of electronic and thermal Enthalpies -499.961404 Eh
Sum of electronic and thermal Free Energies -500.017109 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0265 -0.4684 -0.7360 0.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.8433 -56.8934 -66.2157 -3.5772 0.7061 3.4088

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