GENERAL INFO

Title: 000250143
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157789
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O2
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: -772.348900442 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1199 -0.9896 1.2555 1.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2092 -99.7562 -108.9045 3.5412 -3.4550 1.6849

JOB |

Energies

Energy Value Units
SCF Done: -772.349061927 Eh
Zero-point correction 0.342246 Eh
Thermal correction to Energy 0.359845 Eh
Thermal correction to Enthalpy 0.360789 Eh
Thermal correction to Gibbs Free Energy 0.295236 Eh
Sum of electronic and zero-point Energies -772.006815 Eh
Sum of electronic and thermal Energies -771.989217 Eh
Sum of electronic and thermal Enthalpies -771.988272 Eh
Sum of electronic and thermal Free Energies -772.053826 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8047 -0.8353 -1.1064 1.6029

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.7003 -108.4762 -107.7625 -1.5361 0.2992 -3.8414

Report data Creative Commons License
This HTML file Creative Commons License