GENERAL INFO

Title: 000169320
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102939
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 34 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: -1457.20401099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0222 0.5095 -2.2194 4.6221

Quadrupole moment

XX YY ZZ XY XZ YZ
-189.6628 -186.1039 -193.9570 0.6998 -6.2641 -2.0898

JOB |

Energies

Energy Value Units
SCF Done: -1457.20395463 Eh
Zero-point correction 0.442808 Eh
Thermal correction to Energy 0.472749 Eh
Thermal correction to Enthalpy 0.473693 Eh
Thermal correction to Gibbs Free Energy 0.378026 Eh
Sum of electronic and zero-point Energies -1456.761147 Eh
Sum of electronic and thermal Energies -1456.731206 Eh
Sum of electronic and thermal Enthalpies -1456.730262 Eh
Sum of electronic and thermal Free Energies -1456.825929 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.2666 -1.7760 0.1231 4.6231

Quadrupole moment

XX YY ZZ XY XZ YZ
-191.3786 -190.6096 -187.9336 -6.3957 1.5996 3.7024

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