GENERAL INFO

Title: 000075173
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49259
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -578.461981815 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9372 -3.0628 -0.0003 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7115 -78.8902 -82.5209 -7.0941 -0.0024 -0.0013

JOB |

Energies

Energy Value Units
SCF Done: -578.461984737 Eh
Zero-point correction 0.242995 Eh
Thermal correction to Energy 0.257480 Eh
Thermal correction to Enthalpy 0.258424 Eh
Thermal correction to Gibbs Free Energy 0.202934 Eh
Sum of electronic and zero-point Energies -578.218990 Eh
Sum of electronic and thermal Energies -578.204505 Eh
Sum of electronic and thermal Enthalpies -578.203560 Eh
Sum of electronic and thermal Free Energies -578.259051 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9699 3.0526 0.0013 3.2030

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4809 -79.1667 -82.5210 7.0700 0.0063 0.0004

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