GENERAL INFO

Title: 000100881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/81186
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: -540.394982657 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3523 -0.3093 -1.8842 1.9416

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.9788 -67.0843 -77.9226 2.4382 2.5735 1.2950

JOB |

Energies

Energy Value Units
SCF Done: -540.394880116 Eh
Zero-point correction 0.238864 Eh
Thermal correction to Energy 0.252197 Eh
Thermal correction to Enthalpy 0.253141 Eh
Thermal correction to Gibbs Free Energy 0.199168 Eh
Sum of electronic and zero-point Energies -540.156016 Eh
Sum of electronic and thermal Energies -540.142683 Eh
Sum of electronic and thermal Enthalpies -540.141739 Eh
Sum of electronic and thermal Free Energies -540.195712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2764 -0.4730 1.8624 1.9413

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2958 -66.8516 -77.9595 -2.5766 2.5923 -0.4874

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