GENERAL INFO

Title: 000231789
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139853
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C31H26O
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: -1270.40094208 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2037 -1.0733 0.3152 1.1371

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.0743 -170.0073 -175.3672 -9.0335 1.8034 -2.7829

JOB |

Energies

Energy Value Units
SCF Done: -1270.40106095 Eh
Zero-point correction 0.470635 Eh
Thermal correction to Energy 0.497050 Eh
Thermal correction to Enthalpy 0.497995 Eh
Thermal correction to Gibbs Free Energy 0.411439 Eh
Sum of electronic and zero-point Energies -1269.930426 Eh
Sum of electronic and thermal Energies -1269.904011 Eh
Sum of electronic and thermal Enthalpies -1269.903066 Eh
Sum of electronic and thermal Free Energies -1269.989622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0904 0.9558 -0.6097 1.1373

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.7672 -175.0695 -172.6119 9.1976 -4.3294 -3.7511

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