GENERAL INFO

Title: 000085846
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -502.316482789 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2221 0.3577 -0.6191 4.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.7464 -64.9438 -65.0145 -0.4399 2.0614 2.6141

JOB |

Energies

Energy Value Units
SCF Done: -502.316451581 Eh
Zero-point correction 0.237170 Eh
Thermal correction to Energy 0.247943 Eh
Thermal correction to Enthalpy 0.248887 Eh
Thermal correction to Gibbs Free Energy 0.201552 Eh
Sum of electronic and zero-point Energies -502.079282 Eh
Sum of electronic and thermal Energies -502.068509 Eh
Sum of electronic and thermal Enthalpies -502.067565 Eh
Sum of electronic and thermal Free Energies -502.114899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2096 -0.3943 -0.6784 4.2822

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3425 -64.8991 -65.1133 -0.5393 -2.2091 -2.6366

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