GENERAL INFO

Title: 000024240
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16791
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: -581.815095098 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7332 1.2222 -0.0124 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1143 -75.8749 -90.8758 2.0992 -0.0021 -0.1451

JOB |

Energies

Energy Value Units
SCF Done: -581.815093488 Eh
Zero-point correction 0.295436 Eh
Thermal correction to Energy 0.311076 Eh
Thermal correction to Enthalpy 0.312020 Eh
Thermal correction to Gibbs Free Energy 0.254227 Eh
Sum of electronic and zero-point Energies -581.519658 Eh
Sum of electronic and thermal Energies -581.504018 Eh
Sum of electronic and thermal Enthalpies -581.503074 Eh
Sum of electronic and thermal Free Energies -581.560867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7309 1.2236 -0.0050 1.4253

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0741 -75.6832 -90.8773 -2.0295 0.0003 -0.0242

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