GENERAL INFO

Title: 000116766
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93465
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: -737.848712622 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6590 -0.1839 -1.4132 1.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5828 -105.4572 -111.0414 5.7280 -5.1459 -1.7537

JOB |

Energies

Energy Value Units
SCF Done: -737.848625790 Eh
Zero-point correction 0.397915 Eh
Thermal correction to Energy 0.420244 Eh
Thermal correction to Enthalpy 0.421189 Eh
Thermal correction to Gibbs Free Energy 0.342568 Eh
Sum of electronic and zero-point Energies -737.450711 Eh
Sum of electronic and thermal Energies -737.428381 Eh
Sum of electronic and thermal Enthalpies -737.427437 Eh
Sum of electronic and thermal Free Energies -737.506057 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6756 0.2769 -1.3902 1.5702

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.4758 -105.6403 -110.9176 5.5310 5.4057 2.1748

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