GENERAL INFO

Title: 000256674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162462
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H14O3
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: -880.741699152 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1566 -1.5695 -0.9203 3.6434

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4045 -116.8932 -120.2677 17.8024 -6.0577 -2.0184

JOB |

Energies

Energy Value Units
SCF Done: -880.741688213 Eh
Zero-point correction 0.263368 Eh
Thermal correction to Energy 0.280080 Eh
Thermal correction to Enthalpy 0.281024 Eh
Thermal correction to Gibbs Free Energy 0.217992 Eh
Sum of electronic and zero-point Energies -880.478320 Eh
Sum of electronic and thermal Energies -880.461608 Eh
Sum of electronic and thermal Enthalpies -880.460664 Eh
Sum of electronic and thermal Free Energies -880.523696 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1742 -1.4504 1.0474 3.6437

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6079 -116.8130 -121.1451 -18.4444 -1.7885 1.1637

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