GENERAL INFO

Title: 000267432
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165175
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O3
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: -1110.28011432 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0935 -0.6055 0.0606 0.6157

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.0947 -121.3969 -156.9330 10.6242 -0.5369 -2.2630

JOB |

Energies

Energy Value Units
SCF Done: -1110.28009635 Eh
Zero-point correction 0.319589 Eh
Thermal correction to Energy 0.339832 Eh
Thermal correction to Enthalpy 0.340776 Eh
Thermal correction to Gibbs Free Energy 0.269307 Eh
Sum of electronic and zero-point Energies -1109.960508 Eh
Sum of electronic and thermal Energies -1109.940264 Eh
Sum of electronic and thermal Enthalpies -1109.939320 Eh
Sum of electronic and thermal Free Energies -1110.010790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2954 0.5396 0.0231 0.6156

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7082 -128.6052 -157.0811 9.7029 0.1825 -0.0044

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