GENERAL INFO

Title: 000187358
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111735
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 30 H 20 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: -1454.23543932 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2294 1.2294 -0.0692 1.2525

Quadrupole moment

XX YY ZZ XY XZ YZ
-161.3097 -179.2623 -185.4886 2.7469 -5.6050 -0.2332

JOB |

Energies

Energy Value Units
SCF Done: -1454.23540641 Eh
Zero-point correction 0.411173 Eh
Thermal correction to Energy 0.437819 Eh
Thermal correction to Enthalpy 0.438764 Eh
Thermal correction to Gibbs Free Energy 0.350299 Eh
Sum of electronic and zero-point Energies -1453.824234 Eh
Sum of electronic and thermal Energies -1453.797587 Eh
Sum of electronic and thermal Enthalpies -1453.796643 Eh
Sum of electronic and thermal Free Energies -1453.885108 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0251 1.2403 0.1676 1.2519

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.0048 -179.4038 -184.5640 1.6337 -7.3115 -0.5796

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