GENERAL INFO

Title: 000250090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157909
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: -578.443720172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5510 -0.1779 0.1132 2.5597

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4453 -78.7125 -76.4183 4.0189 10.4134 0.3745

JOB |

Energies

Energy Value Units
SCF Done: -578.443730967 Eh
Zero-point correction 0.244667 Eh
Thermal correction to Energy 0.258774 Eh
Thermal correction to Enthalpy 0.259718 Eh
Thermal correction to Gibbs Free Energy 0.202898 Eh
Sum of electronic and zero-point Energies -578.199064 Eh
Sum of electronic and thermal Energies -578.184957 Eh
Sum of electronic and thermal Enthalpies -578.184013 Eh
Sum of electronic and thermal Free Energies -578.240833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5545 -0.0382 0.1606 2.5598

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.5443 -75.8018 -78.6181 9.4705 5.1148 0.7649

Report data Creative Commons License
This HTML file Creative Commons License