GENERAL INFO

Title: 000148921
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108308
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 32 H 24 O 4
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: -1532.76033969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1023 -0.8380 -2.0622 3.0618

Quadrupole moment

XX YY ZZ XY XZ YZ
-188.1945 -184.9954 -195.9089 16.7254 1.4803 1.0329

JOB |

Energies

Energy Value Units
SCF Done: -1532.76033792 Eh
Zero-point correction 0.468724 Eh
Thermal correction to Energy 0.497542 Eh
Thermal correction to Enthalpy 0.498486 Eh
Thermal correction to Gibbs Free Energy 0.404654 Eh
Sum of electronic and zero-point Energies -1532.291614 Eh
Sum of electronic and thermal Energies -1532.262796 Eh
Sum of electronic and thermal Enthalpies -1532.261852 Eh
Sum of electronic and thermal Free Energies -1532.355684 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0994 -0.6710 2.1249 3.0615

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2219 -186.2479 -195.6294 -16.5265 3.3517 -2.1335

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