GENERAL INFO

Title: 000027376
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18567
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 16 O 2
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: -768.759566030 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9625 0.2639 -0.0857 1.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9286 -118.8575 -106.1244 -4.0467 0.6383 -0.8899

JOB |

Energies

Energy Value Units
SCF Done: -768.759542972 Eh
Zero-point correction 0.276644 Eh
Thermal correction to Energy 0.292387 Eh
Thermal correction to Enthalpy 0.293332 Eh
Thermal correction to Gibbs Free Energy 0.232589 Eh
Sum of electronic and zero-point Energies -768.482899 Eh
Sum of electronic and thermal Energies -768.467155 Eh
Sum of electronic and thermal Enthalpies -768.466211 Eh
Sum of electronic and thermal Free Energies -768.526954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9659 -0.2531 0.0796 1.0017

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0139 -118.7661 -106.1283 4.5123 -0.7512 -0.9693

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