GENERAL INFO

Title: 000138575
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/71990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 O 5
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: -690.859033157 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2371 -0.8996 -1.0388 1.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5405 -80.3938 -78.4018 -2.6567 -2.1398 -1.9695

JOB |

Energies

Energy Value Units
SCF Done: -690.859028981 Eh
Zero-point correction 0.262307 Eh
Thermal correction to Energy 0.278665 Eh
Thermal correction to Enthalpy 0.279609 Eh
Thermal correction to Gibbs Free Energy 0.216282 Eh
Sum of electronic and zero-point Energies -690.596722 Eh
Sum of electronic and thermal Energies -690.580364 Eh
Sum of electronic and thermal Enthalpies -690.579420 Eh
Sum of electronic and thermal Free Energies -690.642747 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0432 0.8415 -1.1111 1.3945

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.8372 -80.6731 -78.9070 0.5821 1.0229 2.6327

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