GENERAL INFO

Title: 000226660
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143829
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H22O3
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: -847.467502054 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0005 6.4289 -0.4303 6.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7163 -120.9709 -110.2898 0.0016 -0.0031 -0.9669

JOB |

Energies

Energy Value Units
SCF Done: -847.467469254 Eh
Zero-point correction 0.348939 Eh
Thermal correction to Energy 0.366311 Eh
Thermal correction to Enthalpy 0.367255 Eh
Thermal correction to Gibbs Free Energy 0.304042 Eh
Sum of electronic and zero-point Energies -847.118530 Eh
Sum of electronic and thermal Energies -847.101158 Eh
Sum of electronic and thermal Enthalpies -847.100214 Eh
Sum of electronic and thermal Free Energies -847.163427 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 6.4335 -0.3555 6.4433

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.7166 -121.2470 -110.3234 -0.0001 0.0000 -0.9992

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