GENERAL INFO

Title: 000030190
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21185
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 22 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: -1304.95479745 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2511 1.7021 -1.2631 2.1344

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.6349 -170.0114 -170.4448 -6.3257 -4.4037 0.3594

JOB |

Energies

Energy Value Units
SCF Done: -1304.95476335 Eh
Zero-point correction 0.417841 Eh
Thermal correction to Energy 0.445175 Eh
Thermal correction to Enthalpy 0.446119 Eh
Thermal correction to Gibbs Free Energy 0.356037 Eh
Sum of electronic and zero-point Energies -1304.536923 Eh
Sum of electronic and thermal Energies -1304.509588 Eh
Sum of electronic and thermal Enthalpies -1304.508644 Eh
Sum of electronic and thermal Free Energies -1304.598726 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3057 1.4995 -1.4885 2.1348

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0286 -170.6913 -170.5634 -3.4606 -6.8941 0.1909

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