GENERAL INFO

Title: 000257925
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/161417
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18O2
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: -960.199111023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3379 0.0026 0.7587 2.4579

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.0454 -142.5722 -130.9796 -0.0462 -8.8661 0.0120

JOB |

Energies

Energy Value Units
SCF Done: -960.199105201 Eh
Zero-point correction 0.326738 Eh
Thermal correction to Energy 0.345338 Eh
Thermal correction to Enthalpy 0.346282 Eh
Thermal correction to Gibbs Free Energy 0.279713 Eh
Sum of electronic and zero-point Energies -959.872367 Eh
Sum of electronic and thermal Energies -959.853767 Eh
Sum of electronic and thermal Enthalpies -959.852823 Eh
Sum of electronic and thermal Free Energies -959.919392 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3500 0.0002 0.7212 2.4581

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.3087 -142.5722 -131.3260 0.0010 8.2013 -0.0007

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