GENERAL INFO

Title: 000027941
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18212
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: -505.700423347 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4165 -0.1521 -1.5852 3.7694

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0775 -73.8599 -75.4351 -0.6512 -6.6058 -0.1505

JOB |

Energies

Energy Value Units
SCF Done: -505.700397122 Eh
Zero-point correction 0.285892 Eh
Thermal correction to Energy 0.299654 Eh
Thermal correction to Enthalpy 0.300598 Eh
Thermal correction to Gibbs Free Energy 0.244741 Eh
Sum of electronic and zero-point Energies -505.414505 Eh
Sum of electronic and thermal Energies -505.400743 Eh
Sum of electronic and thermal Enthalpies -505.399799 Eh
Sum of electronic and thermal Free Energies -505.455656 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3705 0.0261 -1.6883 3.7698

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3396 -73.8462 -75.8575 -0.1224 7.3618 0.0255

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