GENERAL INFO

Title: 000143271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 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: -504.520724765 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9643 -1.6769 -1.3919 3.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9564 -75.8299 -73.0763 -6.7461 -4.2532 -1.6672

JOB |

Energies

Energy Value Units
SCF Done: -504.520775291 Eh
Zero-point correction 0.266777 Eh
Thermal correction to Energy 0.278332 Eh
Thermal correction to Enthalpy 0.279276 Eh
Thermal correction to Gibbs Free Energy 0.229864 Eh
Sum of electronic and zero-point Energies -504.253998 Eh
Sum of electronic and thermal Energies -504.242443 Eh
Sum of electronic and thermal Enthalpies -504.241499 Eh
Sum of electronic and thermal Free Energies -504.290911 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9201 -1.7733 1.3656 3.6792

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7019 -76.3869 -72.9613 7.1416 -4.0840 1.7562

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