GENERAL INFO

Title: 000138327
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72222
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 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: -540.397801742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9448 -0.3233 1.1725 1.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2531 -70.9370 -76.4225 0.9610 -0.6946 1.9763

JOB |

Energies

Energy Value Units
SCF Done: -540.397752384 Eh
Zero-point correction 0.240139 Eh
Thermal correction to Energy 0.252244 Eh
Thermal correction to Enthalpy 0.253189 Eh
Thermal correction to Gibbs Free Energy 0.201284 Eh
Sum of electronic and zero-point Energies -540.157613 Eh
Sum of electronic and thermal Energies -540.145508 Eh
Sum of electronic and thermal Enthalpies -540.144564 Eh
Sum of electronic and thermal Free Energies -540.196468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9433 0.7298 0.9751 1.5405

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.3570 -72.8852 -74.4615 0.9574 0.4992 -3.2506

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