GENERAL INFO

Title: 000035855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24156
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 14 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: -539.159768590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0074 0.0417 0.2437 0.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.8265 -66.5783 -72.0133 0.3091 3.8522 -0.1652

JOB |

Energies

Energy Value Units
SCF Done: -539.159766184 Eh
Zero-point correction 0.217044 Eh
Thermal correction to Energy 0.228871 Eh
Thermal correction to Enthalpy 0.229815 Eh
Thermal correction to Gibbs Free Energy 0.177552 Eh
Sum of electronic and zero-point Energies -538.942722 Eh
Sum of electronic and thermal Energies -538.930896 Eh
Sum of electronic and thermal Enthalpies -538.929951 Eh
Sum of electronic and thermal Free Energies -538.982214 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0051 0.0375 -0.2445 0.2474

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.7515 -66.5748 -72.0904 -0.2323 3.7170 0.0788

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