GENERAL INFO

Title: 000081917
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/52627
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: -500.183353580 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2288 1.3702 -0.3139 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.1828 -54.7891 -67.1855 0.8850 2.4101 0.5280

JOB |

Energies

Energy Value Units
SCF Done: -500.183352634 Eh
Zero-point correction 0.203621 Eh
Thermal correction to Energy 0.216034 Eh
Thermal correction to Enthalpy 0.216978 Eh
Thermal correction to Gibbs Free Energy 0.162603 Eh
Sum of electronic and zero-point Energies -499.979732 Eh
Sum of electronic and thermal Energies -499.967319 Eh
Sum of electronic and thermal Enthalpies -499.966375 Eh
Sum of electronic and thermal Free Energies -500.020750 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2237 1.3754 -0.2943 1.4242

Quadrupole moment

XX YY ZZ XY XZ YZ
-55.2802 -54.8339 -67.1129 0.7401 2.5673 0.7036

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