GENERAL INFO

Title: 000049993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 O 2
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: -579.623361628 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7963 1.7675 -0.8455 2.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4549 -78.0947 -79.0501 -8.4724 1.9432 2.0331

JOB |

Energies

Energy Value Units
SCF Done: -579.623362105 Eh
Zero-point correction 0.263611 Eh
Thermal correction to Energy 0.280024 Eh
Thermal correction to Enthalpy 0.280968 Eh
Thermal correction to Gibbs Free Energy 0.216778 Eh
Sum of electronic and zero-point Energies -579.359751 Eh
Sum of electronic and thermal Energies -579.343338 Eh
Sum of electronic and thermal Enthalpies -579.342394 Eh
Sum of electronic and thermal Free Energies -579.406584 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7900 1.7007 0.9778 2.1149

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5542 -77.8188 -79.4845 8.3915 2.4173 -2.2408

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