GENERAL INFO

Title: 000085087
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 18 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: -540.581451052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1417 4.7638 -0.0075 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4485 -71.3648 -68.4915 -7.2465 -0.0115 0.0043

JOB |

Energies

Energy Value Units
SCF Done: -540.581451080 Eh
Zero-point correction 0.253194 Eh
Thermal correction to Energy 0.268145 Eh
Thermal correction to Enthalpy 0.269089 Eh
Thermal correction to Gibbs Free Energy 0.208686 Eh
Sum of electronic and zero-point Energies -540.328257 Eh
Sum of electronic and thermal Energies -540.313306 Eh
Sum of electronic and thermal Enthalpies -540.312362 Eh
Sum of electronic and thermal Free Energies -540.372765 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1382 4.7639 -0.0013 4.7659

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.4585 -71.5912 -68.4916 7.2677 -0.0202 -0.0021

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