GENERAL INFO

Title: 000287167
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H16O3
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: -881.943893692 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5735 2.2430 -3.0346 4.0885

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3833 -115.6152 -112.9317 8.0617 -17.4895 8.9904

JOB |

Energies

Energy Value Units
SCF Done: -881.943865085 Eh
Zero-point correction 0.285151 Eh
Thermal correction to Energy 0.302535 Eh
Thermal correction to Enthalpy 0.303480 Eh
Thermal correction to Gibbs Free Energy 0.237977 Eh
Sum of electronic and zero-point Energies -881.658714 Eh
Sum of electronic and thermal Energies -881.641330 Eh
Sum of electronic and thermal Enthalpies -881.640386 Eh
Sum of electronic and thermal Free Energies -881.705888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5677 -1.8891 -3.2696 4.0886

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.2868 -113.3143 -115.3765 6.4467 18.5526 -8.4922

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