GENERAL INFO

Title: 000264812
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167102
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18O2
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: -541.580331886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4244 -2.2055 2.3791 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3062 -67.7459 -75.6593 -1.3697 -7.1522 0.4130

JOB |

Energies

Energy Value Units
SCF Done: -541.580341653 Eh
Zero-point correction 0.264302 Eh
Thermal correction to Energy 0.276779 Eh
Thermal correction to Enthalpy 0.277723 Eh
Thermal correction to Gibbs Free Energy 0.226753 Eh
Sum of electronic and zero-point Energies -541.316040 Eh
Sum of electronic and thermal Energies -541.303563 Eh
Sum of electronic and thermal Enthalpies -541.302619 Eh
Sum of electronic and thermal Free Energies -541.353589 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4621 2.2176 -2.3607 3.2717

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3627 -67.7509 -75.6717 0.8137 7.2157 0.6958

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