GENERAL INFO

Title: 000265637
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/166586
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C32H24O
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: -1307.20267100 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5483 2.3911 1.6946 2.9816

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5099 -191.3490 -178.1280 -4.2737 -2.9022 0.3264

JOB |

Energies

Energy Value Units
SCF Done: -1307.20270655 Eh
Zero-point correction 0.451822 Eh
Thermal correction to Energy 0.478620 Eh
Thermal correction to Enthalpy 0.479564 Eh
Thermal correction to Gibbs Free Energy 0.392332 Eh
Sum of electronic and zero-point Energies -1306.750884 Eh
Sum of electronic and thermal Energies -1306.724087 Eh
Sum of electronic and thermal Enthalpies -1306.723142 Eh
Sum of electronic and thermal Free Energies -1306.810375 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4367 2.5449 1.4913 2.9818

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.1310 -191.3383 -178.4194 -4.1463 -2.2980 1.3454

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