GENERAL INFO

Title: 000291910
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/181506
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O2
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: -540.275405799 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2968 2.5977 -0.9598 3.0579

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3730 -76.4982 -69.8997 -4.8305 -2.4766 2.7483

JOB |

Energies

Energy Value Units
SCF Done: -540.275394999 Eh
Zero-point correction 0.236842 Eh
Thermal correction to Energy 0.250645 Eh
Thermal correction to Enthalpy 0.251589 Eh
Thermal correction to Gibbs Free Energy 0.193173 Eh
Sum of electronic and zero-point Energies -540.038553 Eh
Sum of electronic and thermal Energies -540.024750 Eh
Sum of electronic and thermal Enthalpies -540.023806 Eh
Sum of electronic and thermal Free Energies -540.082222 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2110 2.6314 0.9799 3.0580

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.5008 -76.1859 -70.0423 4.3835 -2.7586 -2.8503

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