GENERAL INFO

Title: 000248982
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150158
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O2
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: -771.102318591 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0665 1.0463 2.0783 2.3278

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4971 -99.8218 -104.6343 5.4727 -3.8967 -2.9645

JOB |

Energies

Energy Value Units
SCF Done: -771.102367868 Eh
Zero-point correction 0.320403 Eh
Thermal correction to Energy 0.337071 Eh
Thermal correction to Enthalpy 0.338015 Eh
Thermal correction to Gibbs Free Energy 0.274707 Eh
Sum of electronic and zero-point Energies -770.781965 Eh
Sum of electronic and thermal Energies -770.765297 Eh
Sum of electronic and thermal Enthalpies -770.764353 Eh
Sum of electronic and thermal Free Energies -770.827660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0624 0.5025 2.2718 2.3275

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.1885 -99.0129 -105.7099 7.7064 -2.6895 -1.4292

Report data Creative Commons License
This HTML file Creative Commons License