GENERAL INFO

Title: 000226781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143727
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: -806.785820262 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4067 -2.7268 4.5964 5.8613

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.6264 -116.8338 -107.2838 -0.8065 -0.7063 8.0008

JOB |

Energies

Energy Value Units
SCF Done: -806.785792314 Eh
Zero-point correction 0.279298 Eh
Thermal correction to Energy 0.296820 Eh
Thermal correction to Enthalpy 0.297764 Eh
Thermal correction to Gibbs Free Energy 0.230001 Eh
Sum of electronic and zero-point Energies -806.506495 Eh
Sum of electronic and thermal Energies -806.488972 Eh
Sum of electronic and thermal Enthalpies -806.488028 Eh
Sum of electronic and thermal Free Energies -806.555792 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7256 -3.3141 -3.9935 5.8618

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0423 -117.8366 -106.0582 1.3903 -0.3532 -6.8739

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