GENERAL INFO

Title: 000094147
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 O 1
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: -465.194052592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5022 1.1508 -1.4733 2.3982

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7939 -61.4612 -70.1989 3.0216 -4.0601 -1.0670

JOB |

Energies

Energy Value Units
SCF Done: -465.194030210 Eh
Zero-point correction 0.234184 Eh
Thermal correction to Energy 0.246028 Eh
Thermal correction to Enthalpy 0.246972 Eh
Thermal correction to Gibbs Free Energy 0.197225 Eh
Sum of electronic and zero-point Energies -464.959846 Eh
Sum of electronic and thermal Energies -464.948002 Eh
Sum of electronic and thermal Enthalpies -464.947058 Eh
Sum of electronic and thermal Free Energies -464.996805 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4995 -1.1319 -1.4901 2.3979

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9877 -61.7349 -69.9181 3.1647 4.2859 1.3531

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