GENERAL INFO

Title: 000090248
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57493
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -737.629930187 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3097 -1.2076 -0.0606 1.7825

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1646 -111.7408 -114.3466 2.0118 0.0869 0.0245

JOB |

Energies

Energy Value Units
SCF Done: -737.629933697 Eh
Zero-point correction 0.385520 Eh
Thermal correction to Energy 0.405640 Eh
Thermal correction to Enthalpy 0.406584 Eh
Thermal correction to Gibbs Free Energy 0.337625 Eh
Sum of electronic and zero-point Energies -737.244414 Eh
Sum of electronic and thermal Energies -737.224294 Eh
Sum of electronic and thermal Enthalpies -737.223350 Eh
Sum of electronic and thermal Free Energies -737.292309 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3367 -1.1758 0.0864 1.7824

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2647 -111.4985 -114.3410 -2.1947 0.3161 -0.1174

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