GENERAL INFO

Title: 000239428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/153968
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C11H16O2
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: -578.430073340 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3936 0.5539 1.9170 2.0339

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.0493 -76.4684 -80.9227 3.6355 -2.4430 -2.3732

JOB |

Energies

Energy Value Units
SCF Done: -578.430127937 Eh
Zero-point correction 0.246990 Eh
Thermal correction to Energy 0.259603 Eh
Thermal correction to Enthalpy 0.260548 Eh
Thermal correction to Gibbs Free Energy 0.206118 Eh
Sum of electronic and zero-point Energies -578.183138 Eh
Sum of electronic and thermal Energies -578.170525 Eh
Sum of electronic and thermal Enthalpies -578.169580 Eh
Sum of electronic and thermal Free Energies -578.224010 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4016 1.7604 0.9365 2.0340

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.2921 -81.2572 -76.8566 0.5697 -3.9746 -1.8679

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