GENERAL INFO

Title: 000133394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68380
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 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: -617.939682986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3706 1.4000 2.1578 3.4980

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8613 -71.5460 -85.7812 2.8005 4.7361 -2.0426

JOB |

Energies

Energy Value Units
SCF Done: -617.939712220 Eh
Zero-point correction 0.286337 Eh
Thermal correction to Energy 0.303207 Eh
Thermal correction to Enthalpy 0.304151 Eh
Thermal correction to Gibbs Free Energy 0.240995 Eh
Sum of electronic and zero-point Energies -617.653375 Eh
Sum of electronic and thermal Energies -617.636506 Eh
Sum of electronic and thermal Enthalpies -617.635561 Eh
Sum of electronic and thermal Free Energies -617.698717 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2667 1.8794 -1.8887 3.4982

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4222 -72.7150 -84.8992 -3.6048 4.1091 4.3668

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