GENERAL INFO

Title: 000259197
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160410
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: -769.918860594 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2747 1.2163 0.7977 6.4411

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.3312 -99.5130 -106.5822 -9.2822 -8.9338 -1.9920

JOB |

Energies

Energy Value Units
SCF Done: -769.918911547 Eh
Zero-point correction 0.298721 Eh
Thermal correction to Energy 0.314766 Eh
Thermal correction to Enthalpy 0.315710 Eh
Thermal correction to Gibbs Free Energy 0.256127 Eh
Sum of electronic and zero-point Energies -769.620191 Eh
Sum of electronic and thermal Energies -769.604145 Eh
Sum of electronic and thermal Enthalpies -769.603201 Eh
Sum of electronic and thermal Free Energies -769.662785 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.0590 1.6375 1.4453 6.4406

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2395 -100.4880 -108.4889 -9.2756 -10.0741 -2.7285

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