GENERAL INFO

Title: 000157645
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 16 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: -731.638384125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1237 0.9929 -0.9731 1.7876

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.6987 -103.3623 -105.9248 0.5772 4.3114 -0.8205

JOB |

Energies

Energy Value Units
SCF Done: -731.638407433 Eh
Zero-point correction 0.279752 Eh
Thermal correction to Energy 0.293822 Eh
Thermal correction to Enthalpy 0.294766 Eh
Thermal correction to Gibbs Free Energy 0.238533 Eh
Sum of electronic and zero-point Energies -731.358655 Eh
Sum of electronic and thermal Energies -731.344585 Eh
Sum of electronic and thermal Enthalpies -731.343641 Eh
Sum of electronic and thermal Free Energies -731.399874 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0683 -1.0667 -0.9571 1.7875

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0137 -103.2203 -105.8596 0.0354 -4.3898 0.9610

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