GENERAL INFO

Title: 000263392
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167678
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H20O3
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: -846.264686052 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5255 -1.2393 0.9778 1.6638

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7191 -102.9475 -113.9931 -15.6098 6.1033 2.3303

JOB |

Energies

Energy Value Units
SCF Done: -846.264653471 Eh
Zero-point correction 0.323754 Eh
Thermal correction to Energy 0.342297 Eh
Thermal correction to Enthalpy 0.343241 Eh
Thermal correction to Gibbs Free Energy 0.276239 Eh
Sum of electronic and zero-point Energies -845.940900 Eh
Sum of electronic and thermal Energies -845.922356 Eh
Sum of electronic and thermal Enthalpies -845.921412 Eh
Sum of electronic and thermal Free Energies -845.988414 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3256 1.3708 0.8848 1.6637

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.6609 -110.4423 -112.6970 -16.5705 -5.3471 -2.3596

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