GENERAL INFO

Title: 000278452
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176973
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18O2
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: -769.912955255 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0445 -1.5594 0.1055 1.8798

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8482 -99.8165 -103.3800 -3.1350 1.4134 -6.2791

JOB |

Energies

Energy Value Units
SCF Done: -769.912982329 Eh
Zero-point correction 0.296426 Eh
Thermal correction to Energy 0.313666 Eh
Thermal correction to Enthalpy 0.314611 Eh
Thermal correction to Gibbs Free Energy 0.249749 Eh
Sum of electronic and zero-point Energies -769.616556 Eh
Sum of electronic and thermal Energies -769.599316 Eh
Sum of electronic and thermal Enthalpies -769.598372 Eh
Sum of electronic and thermal Free Energies -769.663233 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8927 -1.3609 -0.9398 1.8794

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7444 -94.1433 -108.0565 -1.6870 -0.5502 1.6339

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