GENERAL INFO

Title: 000282072
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191552
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: -880.720938088 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3646 -0.1799 -3.3714 3.6416

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8323 -107.5669 -107.8432 -2.4646 0.9620 5.5179

JOB |

Energies

Energy Value Units
SCF Done: -880.720924165 Eh
Zero-point correction 0.261063 Eh
Thermal correction to Energy 0.279135 Eh
Thermal correction to Enthalpy 0.280079 Eh
Thermal correction to Gibbs Free Energy 0.212021 Eh
Sum of electronic and zero-point Energies -880.459861 Eh
Sum of electronic and thermal Energies -880.441789 Eh
Sum of electronic and thermal Enthalpies -880.440845 Eh
Sum of electronic and thermal Free Energies -880.508903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0252 1.5817 2.5805 3.6417

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.8942 -103.5382 -113.7730 1.7449 0.6172 0.6248

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