GENERAL INFO

Title: 000284213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O2
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: -807.985467211 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0590 0.3733 0.7713 1.3623

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3028 -109.5360 -104.3072 -3.8202 -0.2103 -0.2539

JOB |

Energies

Energy Value Units
SCF Done: -807.985283264 Eh
Zero-point correction 0.302250 Eh
Thermal correction to Energy 0.319787 Eh
Thermal correction to Enthalpy 0.320732 Eh
Thermal correction to Gibbs Free Energy 0.257104 Eh
Sum of electronic and zero-point Energies -807.683034 Eh
Sum of electronic and thermal Energies -807.665496 Eh
Sum of electronic and thermal Enthalpies -807.664552 Eh
Sum of electronic and thermal Free Energies -807.728179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1491 -0.3320 -0.6515 1.3620

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.8646 -108.9784 -104.3525 3.6750 -0.3923 0.3741

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