GENERAL INFO

Title: 000251239
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192645
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H28O2
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: -737.870691868 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2006 -1.4048 -0.9730 2.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.7269 -104.8122 -106.7298 -9.6228 -4.9561 -3.9499

JOB |

Energies

Energy Value Units
SCF Done: -737.870641050 Eh
Zero-point correction 0.402866 Eh
Thermal correction to Energy 0.421812 Eh
Thermal correction to Enthalpy 0.422756 Eh
Thermal correction to Gibbs Free Energy 0.355129 Eh
Sum of electronic and zero-point Energies -737.467775 Eh
Sum of electronic and thermal Energies -737.448829 Eh
Sum of electronic and thermal Enthalpies -737.447885 Eh
Sum of electronic and thermal Free Energies -737.515512 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3748 -1.3190 -0.8560 2.0887

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7487 -103.2832 -106.1681 -8.7371 -4.5411 -3.2692

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