GENERAL INFO

Title: 000103388
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83744
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 22 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: -658.153642499 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6517 3.8731 -2.0210 4.6705

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2575 -101.8809 -91.8782 -6.3495 1.4618 3.3781

JOB |

Energies

Energy Value Units
SCF Done: -658.153685878 Eh
Zero-point correction 0.324550 Eh
Thermal correction to Energy 0.340328 Eh
Thermal correction to Enthalpy 0.341272 Eh
Thermal correction to Gibbs Free Energy 0.283532 Eh
Sum of electronic and zero-point Energies -657.829136 Eh
Sum of electronic and thermal Energies -657.813358 Eh
Sum of electronic and thermal Enthalpies -657.812414 Eh
Sum of electronic and thermal Free Energies -657.870154 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1813 -4.0131 2.0758 4.6700

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1527 -103.1984 -92.0069 4.8146 -1.0232 3.7937

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