GENERAL INFO

Title: 000283949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177970
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H20O2
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: -1265.86218315 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3310 -3.9772 -0.1522 3.9938

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4652 -171.3786 -177.6409 -2.8692 -2.5357 8.7732

JOB |

Energies

Energy Value Units
SCF Done: -1265.86216501 Eh
Zero-point correction 0.396720 Eh
Thermal correction to Energy 0.420676 Eh
Thermal correction to Enthalpy 0.421620 Eh
Thermal correction to Gibbs Free Energy 0.342971 Eh
Sum of electronic and zero-point Energies -1265.465445 Eh
Sum of electronic and thermal Energies -1265.441489 Eh
Sum of electronic and thermal Enthalpies -1265.440545 Eh
Sum of electronic and thermal Free Energies -1265.519194 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2448 3.9803 -0.2162 3.9937

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5324 -171.4739 -177.1283 -2.0937 3.5685 -9.0609

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