GENERAL INFO

Title: 000044347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28820
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 18 O 2
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: -1074.39541786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3072 -0.8126 -0.0023 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7553 -125.3739 -156.5075 3.0263 3.5501 -0.5165

JOB |

Energies

Energy Value Units
SCF Done: -1074.39548233 Eh
Zero-point correction 0.346221 Eh
Thermal correction to Energy 0.367020 Eh
Thermal correction to Enthalpy 0.367964 Eh
Thermal correction to Gibbs Free Energy 0.297244 Eh
Sum of electronic and zero-point Energies -1074.049261 Eh
Sum of electronic and thermal Energies -1074.028463 Eh
Sum of electronic and thermal Enthalpies -1074.027519 Eh
Sum of electronic and thermal Free Energies -1074.098238 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3349 0.8015 -0.0008 0.8687

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6591 -125.7118 -156.4253 -3.2240 -3.7388 -0.8518

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