GENERAL INFO

Title: 000090884
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60391
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 16 O 4
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: -614.580686886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -0.0003 0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3287 -70.6750 -74.4487 -5.0600 -3.2692 -7.1757

JOB |

Energies

Energy Value Units
SCF Done: -614.580676318 Eh
Zero-point correction 0.234481 Eh
Thermal correction to Energy 0.248401 Eh
Thermal correction to Enthalpy 0.249345 Eh
Thermal correction to Gibbs Free Energy 0.196179 Eh
Sum of electronic and zero-point Energies -614.346195 Eh
Sum of electronic and thermal Energies -614.332276 Eh
Sum of electronic and thermal Enthalpies -614.331332 Eh
Sum of electronic and thermal Free Energies -614.384497 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -0.0003 -0.0010 0.0011

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.3247 -70.8728 -74.2550 5.0574 -3.0808 7.3068

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