GENERAL INFO

Title: 000114559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 24 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: -584.180093954 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1184 0.4684 1.5152 1.9406

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.4530 -90.6010 -88.1412 -0.3497 -3.0106 -0.3601

JOB |

Energies

Energy Value Units
SCF Done: -584.180090318 Eh
Zero-point correction 0.341133 Eh
Thermal correction to Energy 0.357506 Eh
Thermal correction to Enthalpy 0.358451 Eh
Thermal correction to Gibbs Free Energy 0.298042 Eh
Sum of electronic and zero-point Energies -583.838957 Eh
Sum of electronic and thermal Energies -583.822584 Eh
Sum of electronic and thermal Enthalpies -583.821640 Eh
Sum of electronic and thermal Free Energies -583.882049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1189 -0.4883 -1.5086 1.9407

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.5671 -90.5666 -88.1308 0.4612 2.9136 -0.2648

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