GENERAL INFO

Title: 000245601
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152326
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H20O3
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: -655.999620399 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1331 -0.5708 -1.7046 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6640 -79.7810 -98.3967 3.3250 -2.7753 0.4041

JOB |

Energies

Energy Value Units
SCF Done: -655.999603877 Eh
Zero-point correction 0.291531 Eh
Thermal correction to Energy 0.308347 Eh
Thermal correction to Enthalpy 0.309291 Eh
Thermal correction to Gibbs Free Energy 0.244034 Eh
Sum of electronic and zero-point Energies -655.708073 Eh
Sum of electronic and thermal Energies -655.691257 Eh
Sum of electronic and thermal Enthalpies -655.690313 Eh
Sum of electronic and thermal Free Energies -655.755570 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1831 0.6537 -1.6396 2.1250

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.3226 -85.4069 -92.0736 5.4441 0.2297 8.7164

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