GENERAL INFO

Title: 000219215
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129066
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O3
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: -845.058295460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5204 0.0924 1.0831 2.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.6533 -112.0268 -113.0160 -14.7021 11.3654 1.7982

JOB |

Energies

Energy Value Units
SCF Done: -845.058279770 Eh
Zero-point correction 0.299092 Eh
Thermal correction to Energy 0.317792 Eh
Thermal correction to Enthalpy 0.318736 Eh
Thermal correction to Gibbs Free Energy 0.249997 Eh
Sum of electronic and zero-point Energies -844.759188 Eh
Sum of electronic and thermal Energies -844.740488 Eh
Sum of electronic and thermal Enthalpies -844.739544 Eh
Sum of electronic and thermal Free Energies -844.808282 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5324 0.1849 1.0425 2.7448

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0235 -112.0229 -113.5561 -13.1691 11.9123 2.2638

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