GENERAL INFO

Title: 000042296
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31963
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: -581.776910020 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1729 1.0082 -2.5848 3.0122

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4922 -85.4496 -90.9023 0.2252 -3.7122 0.4461

JOB |

Energies

Energy Value Units
SCF Done: -581.776853351 Eh
Zero-point correction 0.294568 Eh
Thermal correction to Energy 0.310280 Eh
Thermal correction to Enthalpy 0.311224 Eh
Thermal correction to Gibbs Free Energy 0.252573 Eh
Sum of electronic and zero-point Energies -581.482285 Eh
Sum of electronic and thermal Energies -581.466574 Eh
Sum of electronic and thermal Enthalpies -581.465629 Eh
Sum of electronic and thermal Free Energies -581.524281 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2148 -0.9226 -2.5971 3.0119

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4008 -85.4939 -91.2081 0.4339 3.0602 -0.1480

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