GENERAL INFO

Title: 000040981
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27694
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: -500.166933649 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6711 -0.7857 2.9073 3.0855

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2387 -63.2794 -61.5699 -1.0926 -1.1329 1.5763

JOB |

Energies

Energy Value Units
SCF Done: -500.166940264 Eh
Zero-point correction 0.204573 Eh
Thermal correction to Energy 0.215462 Eh
Thermal correction to Enthalpy 0.216407 Eh
Thermal correction to Gibbs Free Energy 0.169894 Eh
Sum of electronic and zero-point Energies -499.962368 Eh
Sum of electronic and thermal Energies -499.951478 Eh
Sum of electronic and thermal Enthalpies -499.950534 Eh
Sum of electronic and thermal Free Energies -499.997046 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6490 -0.9052 2.8775 3.0856

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.1068 -63.5154 -61.6052 -1.0293 -1.1724 1.4724

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