GENERAL INFO

Title: 000198400
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -655.968268605 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2936 -0.0024 -0.0980 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4152 -88.3955 -88.1690 -0.0115 0.4260 -0.0007

JOB |

Energies

Energy Value Units
SCF Done: -655.968268846 Eh
Zero-point correction 0.294214 Eh
Thermal correction to Energy 0.308766 Eh
Thermal correction to Enthalpy 0.309710 Eh
Thermal correction to Gibbs Free Energy 0.252843 Eh
Sum of electronic and zero-point Energies -655.674055 Eh
Sum of electronic and thermal Energies -655.659503 Eh
Sum of electronic and thermal Enthalpies -655.658558 Eh
Sum of electronic and thermal Free Energies -655.715426 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2937 -0.0008 0.0968 4.2948

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4406 -88.3955 -88.1764 0.0007 0.5978 -0.0006

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