GENERAL INFO

Title: 000110929
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -656.932995782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5352 -1.5572 -0.5132 1.7247

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6207 -94.5281 -86.3581 -0.7293 3.8025 3.5115

JOB |

Energies

Energy Value Units
SCF Done: -656.932908181 Eh
Zero-point correction 0.299921 Eh
Thermal correction to Energy 0.316695 Eh
Thermal correction to Enthalpy 0.317640 Eh
Thermal correction to Gibbs Free Energy 0.253563 Eh
Sum of electronic and zero-point Energies -656.632987 Eh
Sum of electronic and thermal Energies -656.616213 Eh
Sum of electronic and thermal Enthalpies -656.615269 Eh
Sum of electronic and thermal Free Energies -656.679345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6655 1.5865 -0.1198 1.7246

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0821 -91.7839 -89.4814 1.4166 -2.9155 -5.4277

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