GENERAL INFO

Title: 000170392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102444
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 26 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: -660.497257511 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7128 0.1086 2.3670 2.4743

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.7458 -95.1019 -93.7731 -2.8035 4.2490 -0.4498

JOB |

Energies

Energy Value Units
SCF Done: -660.497259082 Eh
Zero-point correction 0.364871 Eh
Thermal correction to Energy 0.384885 Eh
Thermal correction to Enthalpy 0.385829 Eh
Thermal correction to Gibbs Free Energy 0.313012 Eh
Sum of electronic and zero-point Energies -660.132388 Eh
Sum of electronic and thermal Energies -660.112374 Eh
Sum of electronic and thermal Enthalpies -660.111430 Eh
Sum of electronic and thermal Free Energies -660.184247 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6830 -0.1202 -2.3752 2.4744

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6502 -95.0884 -93.9152 2.8245 -4.2184 -0.3225

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