GENERAL INFO

Title: 000141026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/73681
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 O 2
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: -503.559145352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8428 1.0910 1.2200 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0884 -71.4348 -70.3939 -2.7351 -1.4153 -3.2668

JOB |

Energies

Energy Value Units
SCF Done: -503.559138358 Eh
Zero-point correction 0.254312 Eh
Thermal correction to Energy 0.268777 Eh
Thermal correction to Enthalpy 0.269721 Eh
Thermal correction to Gibbs Free Energy 0.211128 Eh
Sum of electronic and zero-point Energies -503.304826 Eh
Sum of electronic and thermal Energies -503.290361 Eh
Sum of electronic and thermal Enthalpies -503.289417 Eh
Sum of electronic and thermal Free Energies -503.348010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8047 0.8736 -1.4065 1.8409

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.8405 -70.2120 -72.0100 1.7181 -1.9526 3.2757

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