GENERAL INFO

Title: 000097764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62486
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -581.782218629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2549 0.4332 -2.5375 3.4222

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.2526 -84.4909 -87.8557 -2.5383 12.1452 1.2704

JOB |

Energies

Energy Value Units
SCF Done: -581.782234174 Eh
Zero-point correction 0.294418 Eh
Thermal correction to Energy 0.310551 Eh
Thermal correction to Enthalpy 0.311495 Eh
Thermal correction to Gibbs Free Energy 0.250695 Eh
Sum of electronic and zero-point Energies -581.487816 Eh
Sum of electronic and thermal Energies -581.471683 Eh
Sum of electronic and thermal Enthalpies -581.470739 Eh
Sum of electronic and thermal Free Energies -581.531539 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2364 0.5132 2.5390 3.4221

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0913 -84.6692 -88.0345 2.9621 12.1657 -1.6533

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