GENERAL INFO

Title: 000149639
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/83021
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: -1074.44161165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6756 2.7924 -0.3372 3.2740

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8548 -135.3229 -157.4818 -14.3359 4.2055 -2.5358

JOB |

Energies

Energy Value Units
SCF Done: -1074.44160606 Eh
Zero-point correction 0.349240 Eh
Thermal correction to Energy 0.368481 Eh
Thermal correction to Enthalpy 0.369425 Eh
Thermal correction to Gibbs Free Energy 0.302881 Eh
Sum of electronic and zero-point Energies -1074.092366 Eh
Sum of electronic and thermal Energies -1074.073125 Eh
Sum of electronic and thermal Enthalpies -1074.072181 Eh
Sum of electronic and thermal Free Energies -1074.138725 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6677 2.7944 -0.3589 3.2739

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.6316 -135.2379 -157.4182 -13.7886 4.3490 -2.7439

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