GENERAL INFO

Title: 000299159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188369
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C29H24O2
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: -1268.27924593 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4272 -1.1300 -0.7699 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.4277 -169.8103 -173.6706 1.7977 -4.9614 1.4014

JOB |

Energies

Energy Value Units
SCF Done: -1268.27924111 Eh
Zero-point correction 0.442425 Eh
Thermal correction to Energy 0.468019 Eh
Thermal correction to Enthalpy 0.468963 Eh
Thermal correction to Gibbs Free Energy 0.384295 Eh
Sum of electronic and zero-point Energies -1267.836816 Eh
Sum of electronic and thermal Energies -1267.811222 Eh
Sum of electronic and thermal Enthalpies -1267.810278 Eh
Sum of electronic and thermal Free Energies -1267.894946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0804 1.1954 0.7853 1.4325

Quadrupole moment

XX YY ZZ XY XZ YZ
-155.7863 -169.1579 -173.3502 4.2299 4.4928 3.3232

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