GENERAL INFO

Title: 000253384
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/158237
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: -769.923462996 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7916 -0.3980 -1.3641 4.9978

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.3963 -96.7903 -107.6490 13.8753 -2.9095 2.2211

JOB |

Energies

Energy Value Units
SCF Done: -769.923456898 Eh
Zero-point correction 0.298595 Eh
Thermal correction to Energy 0.314851 Eh
Thermal correction to Enthalpy 0.315795 Eh
Thermal correction to Gibbs Free Energy 0.255068 Eh
Sum of electronic and zero-point Energies -769.624862 Eh
Sum of electronic and thermal Energies -769.608606 Eh
Sum of electronic and thermal Enthalpies -769.607662 Eh
Sum of electronic and thermal Free Energies -769.668389 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8023 -0.3191 1.3473 4.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9514 -97.3007 -107.6733 -14.2856 -2.9812 -2.1120

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