GENERAL INFO

Title: 000025847
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/17362
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 O 1
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: -881.528038651 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3212 4.3794 -0.1436 4.5766

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.9762 -125.8548 -133.3615 -7.1707 -0.3584 0.2510

JOB |

Energies

Energy Value Units
SCF Done: -881.528038869 Eh
Zero-point correction 0.259564 Eh
Thermal correction to Energy 0.274697 Eh
Thermal correction to Enthalpy 0.275641 Eh
Thermal correction to Gibbs Free Energy 0.217378 Eh
Sum of electronic and zero-point Energies -881.268474 Eh
Sum of electronic and thermal Energies -881.253342 Eh
Sum of electronic and thermal Enthalpies -881.252398 Eh
Sum of electronic and thermal Free Energies -881.310661 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2884 -4.3910 0.0621 4.5765

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8860 -125.5025 -133.3462 -6.9339 0.0048 -0.2140

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