GENERAL INFO

Title: 000139743
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/74211
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: -502.358297175 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0516 -0.2526 -1.4476 1.4704

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7259 -66.0397 -72.6275 -1.8930 3.3957 -1.7706

JOB |

Energies

Energy Value Units
SCF Done: -502.358145219 Eh
Zero-point correction 0.235788 Eh
Thermal correction to Energy 0.246786 Eh
Thermal correction to Enthalpy 0.247730 Eh
Thermal correction to Gibbs Free Energy 0.198752 Eh
Sum of electronic and zero-point Energies -502.122357 Eh
Sum of electronic and thermal Energies -502.111359 Eh
Sum of electronic and thermal Enthalpies -502.110415 Eh
Sum of electronic and thermal Free Energies -502.159393 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0428 -0.0158 -1.4698 1.4705

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7408 -65.6739 -73.0170 -2.3838 3.0935 -0.6403

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