GENERAL INFO

Title: 000264881
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167082
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O
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: -1193.08669533 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0012 0.0003 -3.6283 3.6283

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.4161 -155.1251 -188.5360 -0.8132 0.0003 0.0404

JOB |

Energies

Energy Value Units
SCF Done: -1193.08667421 Eh
Zero-point correction 0.437642 Eh
Thermal correction to Energy 0.461939 Eh
Thermal correction to Enthalpy 0.462883 Eh
Thermal correction to Gibbs Free Energy 0.381093 Eh
Sum of electronic and zero-point Energies -1192.649033 Eh
Sum of electronic and thermal Energies -1192.624736 Eh
Sum of electronic and thermal Enthalpies -1192.623791 Eh
Sum of electronic and thermal Free Energies -1192.705581 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0010 0.0074 3.6284 3.6284

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3636 -155.1765 -188.7785 0.2185 -0.0017 -0.0287

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