GENERAL INFO

Title: 000245554
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152350
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: -768.726208297 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8206 -5.0320 -0.0533 5.3515

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.3596 -105.3794 -102.6796 -7.8713 -0.1035 -0.0256

JOB |

Energies

Energy Value Units
SCF Done: -768.726208808 Eh
Zero-point correction 0.274739 Eh
Thermal correction to Energy 0.291263 Eh
Thermal correction to Enthalpy 0.292208 Eh
Thermal correction to Gibbs Free Energy 0.227494 Eh
Sum of electronic and zero-point Energies -768.451469 Eh
Sum of electronic and thermal Energies -768.434945 Eh
Sum of electronic and thermal Enthalpies -768.434001 Eh
Sum of electronic and thermal Free Energies -768.498715 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9581 -4.9805 -0.0120 5.3516

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.2184 -106.1978 -102.6792 7.1207 -0.0021 -0.0115

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