GENERAL INFO

Title: 000141339
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73432
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: -656.982357500 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3120 -1.0110 1.2092 1.6068

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.3236 -89.2683 -94.3161 -5.6967 2.8465 3.1860

JOB |

Energies

Energy Value Units
SCF Done: -656.982483798 Eh
Zero-point correction 0.306727 Eh
Thermal correction to Energy 0.320201 Eh
Thermal correction to Enthalpy 0.321145 Eh
Thermal correction to Gibbs Free Energy 0.266340 Eh
Sum of electronic and zero-point Energies -656.675757 Eh
Sum of electronic and thermal Energies -656.662283 Eh
Sum of electronic and thermal Enthalpies -656.661339 Eh
Sum of electronic and thermal Free Energies -656.716143 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2321 1.4043 0.7461 1.6071

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6319 -92.9369 -91.3590 -5.8623 -0.2181 -4.0770

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