GENERAL INFO

Title: 000216439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135015
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H24O2
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: -735.440131676 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5066 0.3483 1.9569 2.0512

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3446 -102.0095 -107.9406 0.1344 -4.0324 -2.9693

JOB |

Energies

Energy Value Units
SCF Done: -735.440137540 Eh
Zero-point correction 0.354995 Eh
Thermal correction to Energy 0.374748 Eh
Thermal correction to Enthalpy 0.375692 Eh
Thermal correction to Gibbs Free Energy 0.304373 Eh
Sum of electronic and zero-point Energies -735.085143 Eh
Sum of electronic and thermal Energies -735.065390 Eh
Sum of electronic and thermal Enthalpies -735.064446 Eh
Sum of electronic and thermal Free Energies -735.135764 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5040 0.3232 -1.9620 2.0513

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.3570 -101.8069 -108.1985 -0.3943 -3.7866 3.0152

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