GENERAL INFO

Title: 000231521
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H18O
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: -732.876190018 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7432 -2.1684 -0.0261 4.3260

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7299 -96.1659 -109.3403 11.5784 0.3140 0.3102

JOB |

Energies

Energy Value Units
SCF Done: -732.876188393 Eh
Zero-point correction 0.300399 Eh
Thermal correction to Energy 0.316419 Eh
Thermal correction to Enthalpy 0.317364 Eh
Thermal correction to Gibbs Free Energy 0.257397 Eh
Sum of electronic and zero-point Energies -732.575790 Eh
Sum of electronic and thermal Energies -732.559769 Eh
Sum of electronic and thermal Enthalpies -732.558825 Eh
Sum of electronic and thermal Free Energies -732.618791 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7571 -2.1442 0.0207 4.3259

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0337 -96.0587 -109.3423 -11.5668 0.2838 -0.2664

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