GENERAL INFO

Title: 000110786
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88852
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 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: -428.395006177 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3731 0.8515 -2.7711 2.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.6819 -63.4271 -68.0892 0.9453 -3.8019 3.9548

JOB |

Energies

Energy Value Units
SCF Done: -428.395003235 Eh
Zero-point correction 0.249802 Eh
Thermal correction to Energy 0.263257 Eh
Thermal correction to Enthalpy 0.264201 Eh
Thermal correction to Gibbs Free Energy 0.209002 Eh
Sum of electronic and zero-point Energies -428.145201 Eh
Sum of electronic and thermal Energies -428.131747 Eh
Sum of electronic and thermal Enthalpies -428.130802 Eh
Sum of electronic and thermal Free Energies -428.186001 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3752 -0.7784 -2.7922 2.9228

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7025 -63.2202 -68.3720 0.8629 3.8870 -3.8346

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