GENERAL INFO

Title: 000041057
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27648
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 18 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: -541.579649387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3962 -2.0186 0.4482 2.1053

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3172 -74.9264 -75.3455 -0.4869 -8.3149 -1.4926

JOB |

Energies

Energy Value Units
SCF Done: -541.579691363 Eh
Zero-point correction 0.264769 Eh
Thermal correction to Energy 0.276840 Eh
Thermal correction to Enthalpy 0.277784 Eh
Thermal correction to Gibbs Free Energy 0.228347 Eh
Sum of electronic and zero-point Energies -541.314922 Eh
Sum of electronic and thermal Energies -541.302851 Eh
Sum of electronic and thermal Enthalpies -541.301907 Eh
Sum of electronic and thermal Free Energies -541.351345 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0644 2.0493 0.4807 2.1059

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5958 -74.9247 -76.0903 0.2497 8.6386 0.1916

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