GENERAL INFO

Title: 000274371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169938
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: -769.896953038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4285 -2.0256 -0.1678 2.0772

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6860 -108.3575 -107.2522 -5.0851 -0.1013 0.9562

JOB |

Energies

Energy Value Units
SCF Done: -769.896884987 Eh
Zero-point correction 0.298837 Eh
Thermal correction to Energy 0.314267 Eh
Thermal correction to Enthalpy 0.315211 Eh
Thermal correction to Gibbs Free Energy 0.254077 Eh
Sum of electronic and zero-point Energies -769.598048 Eh
Sum of electronic and thermal Energies -769.582618 Eh
Sum of electronic and thermal Enthalpies -769.581674 Eh
Sum of electronic and thermal Free Energies -769.642808 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4690 1.9639 -0.4858 2.0767

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9899 -108.3984 -106.9776 -5.5906 0.8689 -0.7625

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