GENERAL INFO

Title: 000175612
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107065
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 20 O 1
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: -581.791637740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9099 -0.1409 -2.5098 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0495 -83.6535 -91.5456 2.1528 7.4395 -4.0681

JOB |

Energies

Energy Value Units
SCF Done: -581.791654297 Eh
Zero-point correction 0.296809 Eh
Thermal correction to Energy 0.311334 Eh
Thermal correction to Enthalpy 0.312278 Eh
Thermal correction to Gibbs Free Energy 0.256762 Eh
Sum of electronic and zero-point Energies -581.494846 Eh
Sum of electronic and thermal Energies -581.480321 Eh
Sum of electronic and thermal Enthalpies -581.479377 Eh
Sum of electronic and thermal Free Energies -581.534892 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9339 0.0211 2.4953 3.1570

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9947 -83.2368 -92.0956 -1.9460 -7.5148 -3.8572

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