GENERAL INFO

Title: 000240234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152611
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H16O
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: -465.215507977 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8982 -0.5442 0.0386 1.0509

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.8116 -67.8643 -67.7266 2.8564 3.0622 2.2165

JOB |

Energies

Energy Value Units
SCF Done: -465.215523059 Eh
Zero-point correction 0.235091 Eh
Thermal correction to Energy 0.246877 Eh
Thermal correction to Enthalpy 0.247821 Eh
Thermal correction to Gibbs Free Energy 0.196845 Eh
Sum of electronic and zero-point Energies -464.980432 Eh
Sum of electronic and thermal Energies -464.968646 Eh
Sum of electronic and thermal Enthalpies -464.967702 Eh
Sum of electronic and thermal Free Energies -465.018678 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8885 -0.5615 0.0077 1.0511

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0004 -68.0806 -67.3543 -2.6994 3.2521 -2.2459

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