GENERAL INFO

Title: 000101151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80974
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: -578.439426214 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8304 -2.3346 1.1889 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1457 -73.6028 -80.9982 -3.9049 -7.8664 5.1158

JOB |

Energies

Energy Value Units
SCF Done: -578.439448018 Eh
Zero-point correction 0.245016 Eh
Thermal correction to Energy 0.258994 Eh
Thermal correction to Enthalpy 0.259938 Eh
Thermal correction to Gibbs Free Energy 0.203072 Eh
Sum of electronic and zero-point Energies -578.194432 Eh
Sum of electronic and thermal Energies -578.180454 Eh
Sum of electronic and thermal Enthalpies -578.179510 Eh
Sum of electronic and thermal Free Energies -578.236376 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8625 -2.2255 1.3624 2.7483

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6465 -73.2409 -81.9084 -4.7599 -7.4640 4.4531

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