GENERAL INFO

Title: 000283770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178054
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H28O2
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: -1270.62510105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4183 2.2483 1.6758 3.1424

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.4970 -179.2722 -170.8362 10.6732 -4.6999 -0.6948

JOB |

Energies

Energy Value Units
SCF Done: -1270.62505759 Eh
Zero-point correction 0.483432 Eh
Thermal correction to Energy 0.510964 Eh
Thermal correction to Enthalpy 0.511909 Eh
Thermal correction to Gibbs Free Energy 0.421804 Eh
Sum of electronic and zero-point Energies -1270.141626 Eh
Sum of electronic and thermal Energies -1270.114093 Eh
Sum of electronic and thermal Enthalpies -1270.113149 Eh
Sum of electronic and thermal Free Energies -1270.203254 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1335 0.6375 2.2177 3.1427

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3402 -186.5380 -171.9648 -1.4429 -2.8612 0.1784

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