GENERAL INFO

Title: 000272067
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171558
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: -768.752208484 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9515 1.6751 -0.9812 2.1620

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0867 -105.1514 -105.1562 2.6438 -6.0229 2.1600

JOB |

Energies

Energy Value Units
SCF Done: -768.752240248 Eh
Zero-point correction 0.274034 Eh
Thermal correction to Energy 0.290712 Eh
Thermal correction to Enthalpy 0.291656 Eh
Thermal correction to Gibbs Free Energy 0.228615 Eh
Sum of electronic and zero-point Energies -768.478206 Eh
Sum of electronic and thermal Energies -768.461528 Eh
Sum of electronic and thermal Enthalpies -768.460584 Eh
Sum of electronic and thermal Free Energies -768.523625 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7730 1.3741 -1.4792 2.1619

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7244 -103.7799 -107.1133 1.3991 -3.7508 1.4941

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