GENERAL INFO

Title: 000262297
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/168543
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H16O2
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: -768.749781336 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2194 -1.1407 -1.1177 1.6120

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4756 -101.5399 -109.6508 4.1330 4.1750 2.7244

JOB |

Energies

Energy Value Units
SCF Done: -768.749796674 Eh
Zero-point correction 0.274161 Eh
Thermal correction to Energy 0.289997 Eh
Thermal correction to Enthalpy 0.290941 Eh
Thermal correction to Gibbs Free Energy 0.229070 Eh
Sum of electronic and zero-point Energies -768.475635 Eh
Sum of electronic and thermal Energies -768.459800 Eh
Sum of electronic and thermal Enthalpies -768.458856 Eh
Sum of electronic and thermal Free Energies -768.520726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1818 1.5618 0.3557 1.6121

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.8448 -100.8067 -109.8474 -5.7225 -1.5546 -2.3173

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