GENERAL INFO

Title: 000008178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/5482
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -576.448145559 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6070 -1.7264 1.4233 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4960 -67.5527 -65.6555 1.5494 9.9201 -1.4917

JOB |

Energies

Energy Value Units
SCF Done: -576.448145708 Eh
Zero-point correction 0.229240 Eh
Thermal correction to Energy 0.244089 Eh
Thermal correction to Enthalpy 0.245033 Eh
Thermal correction to Gibbs Free Energy 0.184787 Eh
Sum of electronic and zero-point Energies -576.218906 Eh
Sum of electronic and thermal Energies -576.204057 Eh
Sum of electronic and thermal Enthalpies -576.203113 Eh
Sum of electronic and thermal Free Energies -576.263359 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6049 -1.7484 1.3986 2.7548

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4342 -67.5679 -65.8076 1.3351 9.9865 -1.5083

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