GENERAL INFO

Title: 000298909
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188492
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: -540.394404727 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3272 1.5759 0.0205 2.8107

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.4875 -70.0293 -72.4410 -9.1551 -1.2043 -0.1329

JOB |

Energies

Energy Value Units
SCF Done: -540.394409814 Eh
Zero-point correction 0.240662 Eh
Thermal correction to Energy 0.253608 Eh
Thermal correction to Enthalpy 0.254552 Eh
Thermal correction to Gibbs Free Energy 0.200780 Eh
Sum of electronic and zero-point Energies -540.153748 Eh
Sum of electronic and thermal Energies -540.140802 Eh
Sum of electronic and thermal Enthalpies -540.139858 Eh
Sum of electronic and thermal Free Energies -540.193630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3482 -1.5425 -0.0784 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5130 -69.7769 -72.5173 9.0290 1.5317 -0.4937

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