GENERAL INFO

Title: 000143652
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77796
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: -580.832578259 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1844 -0.2234 -2.6618 2.6775

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6493 -77.9405 -82.3233 0.1669 -1.7905 0.4853

JOB |

Energies

Energy Value Units
SCF Done: -580.832621121 Eh
Zero-point correction 0.292617 Eh
Thermal correction to Energy 0.305975 Eh
Thermal correction to Enthalpy 0.306919 Eh
Thermal correction to Gibbs Free Energy 0.254524 Eh
Sum of electronic and zero-point Energies -580.540004 Eh
Sum of electronic and thermal Energies -580.526647 Eh
Sum of electronic and thermal Enthalpies -580.525702 Eh
Sum of electronic and thermal Free Energies -580.578097 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2110 0.0555 -2.6685 2.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6098 -78.0124 -82.2808 0.2320 1.8387 -0.7554

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