GENERAL INFO

Title: 000288951
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O2
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: -806.766761997 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6916 3.9218 -2.6561 6.0053

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0170 -104.1092 -114.6212 -1.8029 3.5169 0.9047

JOB |

Energies

Energy Value Units
SCF Done: -806.766703887 Eh
Zero-point correction 0.279799 Eh
Thermal correction to Energy 0.297119 Eh
Thermal correction to Enthalpy 0.298063 Eh
Thermal correction to Gibbs Free Energy 0.233064 Eh
Sum of electronic and zero-point Energies -806.486905 Eh
Sum of electronic and thermal Energies -806.469585 Eh
Sum of electronic and thermal Enthalpies -806.468641 Eh
Sum of electronic and thermal Free Energies -806.533640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8134 -4.6381 0.1199 6.0057

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.5747 -106.9806 -110.9417 4.3236 -3.2754 4.7817

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