GENERAL INFO

Title: 000221237
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129810
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O
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: -731.662157886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6458 1.1801 3.1342 3.7316

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0250 -106.0312 -106.9601 -0.6164 7.0185 0.7502

JOB |

Energies

Energy Value Units
SCF Done: -731.662211801 Eh
Zero-point correction 0.279382 Eh
Thermal correction to Energy 0.294062 Eh
Thermal correction to Enthalpy 0.295006 Eh
Thermal correction to Gibbs Free Energy 0.236918 Eh
Sum of electronic and zero-point Energies -731.382830 Eh
Sum of electronic and thermal Energies -731.368150 Eh
Sum of electronic and thermal Enthalpies -731.367205 Eh
Sum of electronic and thermal Free Energies -731.425293 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4777 -3.3959 0.4532 3.7310

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6074 -106.9935 -106.6242 -5.7684 -1.3027 -0.4873

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