GENERAL INFO

Title: 000107043
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86216
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 32 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: -740.202037803 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1058 1.0445 0.9088 1.3885

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0112 -107.4697 -107.2551 -7.1644 -0.6957 -1.9158

JOB |

Energies

Energy Value Units
SCF Done: -740.201826104 Eh
Zero-point correction 0.443012 Eh
Thermal correction to Energy 0.465610 Eh
Thermal correction to Enthalpy 0.466555 Eh
Thermal correction to Gibbs Free Energy 0.390432 Eh
Sum of electronic and zero-point Energies -739.758814 Eh
Sum of electronic and thermal Energies -739.736216 Eh
Sum of electronic and thermal Enthalpies -739.735271 Eh
Sum of electronic and thermal Free Energies -739.811394 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0368 0.9925 -0.9719 1.3897

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5463 -108.6401 -107.6931 7.3643 -1.1419 2.4811

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