GENERAL INFO

Title: 000014144
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9520
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: -769.947937201 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 0.0727 -1.5281 1.5933

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0659 -93.5955 -117.2468 -0.4912 1.4620 0.3081

JOB |

Energies

Energy Value Units
SCF Done: -769.947837778 Eh
Zero-point correction 0.297509 Eh
Thermal correction to Energy 0.314430 Eh
Thermal correction to Enthalpy 0.315375 Eh
Thermal correction to Gibbs Free Energy 0.253460 Eh
Sum of electronic and zero-point Energies -769.650329 Eh
Sum of electronic and thermal Energies -769.633407 Eh
Sum of electronic and thermal Enthalpies -769.632463 Eh
Sum of electronic and thermal Free Energies -769.694378 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5026 0.0662 1.5103 1.5931

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.1712 -93.7437 -117.2831 0.3847 -0.3820 -1.9822

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