GENERAL INFO

Title: 000263155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167982
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H28O2
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: -1308.67392924 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5200 -0.8660 -1.0829 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.8105 -170.5438 -180.0773 1.5495 3.1253 0.4805

JOB |

Energies

Energy Value Units
SCF Done: -1308.67385080 Eh
Zero-point correction 0.489732 Eh
Thermal correction to Energy 0.517256 Eh
Thermal correction to Enthalpy 0.518200 Eh
Thermal correction to Gibbs Free Energy 0.430080 Eh
Sum of electronic and zero-point Energies -1308.184119 Eh
Sum of electronic and thermal Energies -1308.156595 Eh
Sum of electronic and thermal Enthalpies -1308.155651 Eh
Sum of electronic and thermal Free Energies -1308.243771 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5078 0.8595 1.0934 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-178.5816 -170.6033 -180.5321 -0.4894 -2.9512 1.1356

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