GENERAL INFO

Title: 000101328
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82795
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 14 O 3
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: -880.710954643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4673 3.7071 -0.4339 4.0105

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6063 -112.5660 -120.9478 -4.4023 -1.5769 -0.7434

JOB |

Energies

Energy Value Units
SCF Done: -880.710956736 Eh
Zero-point correction 0.261501 Eh
Thermal correction to Energy 0.279216 Eh
Thermal correction to Enthalpy 0.280160 Eh
Thermal correction to Gibbs Free Energy 0.211534 Eh
Sum of electronic and zero-point Energies -880.449456 Eh
Sum of electronic and thermal Energies -880.431741 Eh
Sum of electronic and thermal Enthalpies -880.430797 Eh
Sum of electronic and thermal Free Energies -880.499422 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4551 -3.7312 0.2123 4.0106

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6353 -112.9922 -121.0172 4.4049 1.4608 -0.5294

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