GENERAL INFO

Title: 000228143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142577
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H18O2
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: -579.672965095 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8828 1.5559 -1.1382 2.1203

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1805 -82.5830 -79.3471 4.4622 -2.9566 3.7646

JOB |

Energies

Energy Value Units
SCF Done: -579.672894152 Eh
Zero-point correction 0.270879 Eh
Thermal correction to Energy 0.283169 Eh
Thermal correction to Enthalpy 0.284113 Eh
Thermal correction to Gibbs Free Energy 0.231442 Eh
Sum of electronic and zero-point Energies -579.402015 Eh
Sum of electronic and thermal Energies -579.389725 Eh
Sum of electronic and thermal Enthalpies -579.388781 Eh
Sum of electronic and thermal Free Energies -579.441452 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8790 1.6759 0.9558 2.1201

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1172 -83.4636 -78.4524 -4.6510 -2.4843 -3.2472

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