GENERAL INFO

Title: 000109958
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84866
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -769.955657520 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5272 0.0874 0.2687 0.5982

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5133 -102.9368 -110.9448 -8.7620 1.7076 -0.3375

JOB |

Energies

Energy Value Units
SCF Done: -769.955646071 Eh
Zero-point correction 0.298467 Eh
Thermal correction to Energy 0.315108 Eh
Thermal correction to Enthalpy 0.316052 Eh
Thermal correction to Gibbs Free Energy 0.254890 Eh
Sum of electronic and zero-point Energies -769.657179 Eh
Sum of electronic and thermal Energies -769.640539 Eh
Sum of electronic and thermal Enthalpies -769.639594 Eh
Sum of electronic and thermal Free Energies -769.700756 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5241 -0.0709 0.2797 0.5983

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.3900 -103.1128 -110.9386 -8.7439 -1.2231 -0.2082

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