GENERAL INFO

Title: 000061027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45159
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 28 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: -737.834439383 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2791 -1.6144 0.0755 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7299 -114.7394 -103.8005 3.5748 1.2098 -1.8767

JOB |

Energies

Energy Value Units
SCF Done: -737.834301854 Eh
Zero-point correction 0.398225 Eh
Thermal correction to Energy 0.419070 Eh
Thermal correction to Enthalpy 0.420014 Eh
Thermal correction to Gibbs Free Energy 0.343589 Eh
Sum of electronic and zero-point Energies -737.436077 Eh
Sum of electronic and thermal Energies -737.415232 Eh
Sum of electronic and thermal Enthalpies -737.414288 Eh
Sum of electronic and thermal Free Energies -737.490713 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2838 -1.5954 -0.2340 2.0611

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9475 -115.0483 -103.5366 -3.4944 0.8932 0.6979

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