GENERAL INFO

Title: 000264444
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/162999
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H22O
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: -1153.88804456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4703 -0.4708 1.3687 2.0632

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7572 -156.0280 -162.1920 1.3073 7.1307 -7.4343

JOB |

Energies

Energy Value Units
SCF Done: -1153.88806961 Eh
Zero-point correction 0.411842 Eh
Thermal correction to Energy 0.433692 Eh
Thermal correction to Enthalpy 0.434636 Eh
Thermal correction to Gibbs Free Energy 0.361660 Eh
Sum of electronic and zero-point Energies -1153.476228 Eh
Sum of electronic and thermal Energies -1153.454378 Eh
Sum of electronic and thermal Enthalpies -1153.453434 Eh
Sum of electronic and thermal Free Energies -1153.526410 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4597 0.5499 1.3492 2.0624

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8848 -155.4455 -162.8615 0.9288 -7.3357 6.9496

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