GENERAL INFO

Title: 000091456
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59068
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: -465.226386229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5501 -1.8992 -1.1706 3.3883

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.7058 -70.9747 -67.0571 -5.7847 -2.7651 -1.4526

JOB |

Energies

Energy Value Units
SCF Done: -465.226367875 Eh
Zero-point correction 0.234207 Eh
Thermal correction to Energy 0.246106 Eh
Thermal correction to Enthalpy 0.247050 Eh
Thermal correction to Gibbs Free Energy 0.196998 Eh
Sum of electronic and zero-point Energies -464.992161 Eh
Sum of electronic and thermal Energies -464.980262 Eh
Sum of electronic and thermal Enthalpies -464.979317 Eh
Sum of electronic and thermal Free Energies -465.029370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4846 -2.2040 0.6676 3.3877

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4365 -72.0410 -66.4724 6.4318 -1.2087 0.3267

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