GENERAL INFO

Title: 000275146
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192160
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: -768.734874662 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9476 3.5349 0.4024 4.0559

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4987 -109.7356 -101.7435 3.1261 1.9870 2.7718

JOB |

Energies

Energy Value Units
SCF Done: -768.734821024 Eh
Zero-point correction 0.273735 Eh
Thermal correction to Energy 0.290394 Eh
Thermal correction to Enthalpy 0.291338 Eh
Thermal correction to Gibbs Free Energy 0.228023 Eh
Sum of electronic and zero-point Energies -768.461086 Eh
Sum of electronic and thermal Energies -768.444427 Eh
Sum of electronic and thermal Enthalpies -768.443483 Eh
Sum of electronic and thermal Free Energies -768.506798 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7171 -3.6735 -0.0574 4.0554

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.7865 -109.1616 -102.7524 -2.4293 -1.2628 3.4613

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