GENERAL INFO

Title: 000224187
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H26O
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: -1194.28114768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9272 -0.1535 -2.4679 2.6408

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.9694 -161.6041 -173.0080 -0.6165 1.5006 -6.6938

JOB |

Energies

Energy Value Units
SCF Done: -1194.28114757 Eh
Zero-point correction 0.458012 Eh
Thermal correction to Energy 0.483080 Eh
Thermal correction to Enthalpy 0.484024 Eh
Thermal correction to Gibbs Free Energy 0.397903 Eh
Sum of electronic and zero-point Energies -1193.823136 Eh
Sum of electronic and thermal Energies -1193.798068 Eh
Sum of electronic and thermal Enthalpies -1193.797123 Eh
Sum of electronic and thermal Free Energies -1193.883244 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0267 0.1372 2.4289 2.6406

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.0723 -161.6693 -172.8057 0.5644 -1.7739 -6.6782

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