GENERAL INFO

Title: 000290779
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182384
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.915299918 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 0.0209 0.0000 0.0209

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.5588 -94.4141 -100.5767 -0.0007 -6.0082 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -769.915175439 Eh
Zero-point correction 0.297575 Eh
Thermal correction to Energy 0.314386 Eh
Thermal correction to Enthalpy 0.315330 Eh
Thermal correction to Gibbs Free Energy 0.249956 Eh
Sum of electronic and zero-point Energies -769.617601 Eh
Sum of electronic and thermal Energies -769.600790 Eh
Sum of electronic and thermal Enthalpies -769.599846 Eh
Sum of electronic and thermal Free Energies -769.665219 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -0.0213 0.0000 0.0213

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.4683 -94.4211 -101.6706 -0.0001 7.3862 0.0001

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