GENERAL INFO

Title: 000007275
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4562
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: -540.327759120 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2667 2.6640 -1.2967 2.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1586 -72.7646 -74.6655 -5.2903 -9.0995 -0.5870

JOB |

Energies

Energy Value Units
SCF Done: -540.327783196 Eh
Zero-point correction 0.239370 Eh
Thermal correction to Energy 0.251793 Eh
Thermal correction to Enthalpy 0.252737 Eh
Thermal correction to Gibbs Free Energy 0.200939 Eh
Sum of electronic and zero-point Energies -540.088414 Eh
Sum of electronic and thermal Energies -540.075991 Eh
Sum of electronic and thermal Enthalpies -540.075046 Eh
Sum of electronic and thermal Free Energies -540.126844 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2249 2.6289 -1.3739 2.9748

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.8704 -72.8301 -74.9547 -5.4427 -8.9730 -0.7123

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