GENERAL INFO

Title: 000101029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81077
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -505.655062110 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9810 0.6021 0.7022 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3351 -77.2702 -72.8409 -4.5468 -4.0259 -0.0793

JOB |

Energies

Energy Value Units
SCF Done: -505.655046544 Eh
Zero-point correction 0.282787 Eh
Thermal correction to Energy 0.298438 Eh
Thermal correction to Enthalpy 0.299383 Eh
Thermal correction to Gibbs Free Energy 0.237478 Eh
Sum of electronic and zero-point Energies -505.372259 Eh
Sum of electronic and thermal Energies -505.356608 Eh
Sum of electronic and thermal Enthalpies -505.355664 Eh
Sum of electronic and thermal Free Energies -505.417568 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9795 -0.5621 0.7409 3.1212

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.9497 -77.2053 -72.8816 -4.2546 4.4105 0.3170

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