GENERAL INFO

Title: 000142294
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76504
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: -576.436409735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1346 0.5346 0.7108 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7106 -64.7824 -68.9068 1.0419 -3.7110 1.1923

JOB |

Energies

Energy Value Units
SCF Done: -576.436381404 Eh
Zero-point correction 0.227296 Eh
Thermal correction to Energy 0.241819 Eh
Thermal correction to Enthalpy 0.242763 Eh
Thermal correction to Gibbs Free Energy 0.185219 Eh
Sum of electronic and zero-point Energies -576.209085 Eh
Sum of electronic and thermal Energies -576.194563 Eh
Sum of electronic and thermal Enthalpies -576.193619 Eh
Sum of electronic and thermal Free Energies -576.251162 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1228 -0.9218 0.1966 4.2292

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.3653 -64.6108 -69.0516 -1.1821 4.2297 1.1965

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