GENERAL INFO

Title: 000246701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/151507
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: -769.923545079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7291 -1.5629 1.6021 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1909 -102.4367 -106.8627 -1.6084 1.8775 -6.5887

JOB |

Energies

Energy Value Units
SCF Done: -769.923518651 Eh
Zero-point correction 0.295275 Eh
Thermal correction to Energy 0.313595 Eh
Thermal correction to Enthalpy 0.314539 Eh
Thermal correction to Gibbs Free Energy 0.246723 Eh
Sum of electronic and zero-point Energies -769.628243 Eh
Sum of electronic and thermal Energies -769.609924 Eh
Sum of electronic and thermal Enthalpies -769.608980 Eh
Sum of electronic and thermal Free Energies -769.676796 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6571 1.6573 1.5833 2.8283

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.1277 -102.4762 -107.0428 -0.8601 -2.4064 6.4033

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