GENERAL INFO

Title: 000010015
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7908
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -585.399225502 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 -2.9191 -0.0716 2.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9512 -95.4795 -87.8210 0.0128 0.0046 -0.1706

JOB |

Energies

Energy Value Units
SCF Done: -585.399228310 Eh
Zero-point correction 0.361634 Eh
Thermal correction to Energy 0.380666 Eh
Thermal correction to Enthalpy 0.381610 Eh
Thermal correction to Gibbs Free Energy 0.311348 Eh
Sum of electronic and zero-point Energies -585.037594 Eh
Sum of electronic and thermal Energies -585.018563 Eh
Sum of electronic and thermal Enthalpies -585.017618 Eh
Sum of electronic and thermal Free Energies -585.087880 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -2.9200 0.0092 2.9200

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9512 -95.4004 -87.8173 0.0000 0.0026 0.0215

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