GENERAL INFO

Title: 000189829
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116822
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 1
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: -732.788129618 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7355 3.4802 -0.0399 7.5816

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5950 -97.6472 -115.1233 24.6248 -0.3168 -0.7733

JOB |

Energies

Energy Value Units
SCF Done: -732.788125670 Eh
Zero-point correction 0.294338 Eh
Thermal correction to Energy 0.312766 Eh
Thermal correction to Enthalpy 0.313711 Eh
Thermal correction to Gibbs Free Energy 0.245796 Eh
Sum of electronic and zero-point Energies -732.493788 Eh
Sum of electronic and thermal Energies -732.475359 Eh
Sum of electronic and thermal Enthalpies -732.474415 Eh
Sum of electronic and thermal Free Energies -732.542329 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.7127 3.5240 0.0111 7.5814

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5187 -98.2029 -115.1491 24.7641 0.0482 0.0161

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