GENERAL INFO

Title: 000296706
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189625
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C30H24O
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: -1231.13842940 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6905 -4.0357 0.4471 4.1186

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0167 -184.1329 -167.2092 0.5580 0.1537 1.2758

JOB |

Energies

Energy Value Units
SCF Done: -1231.13841602 Eh
Zero-point correction 0.441962 Eh
Thermal correction to Energy 0.467314 Eh
Thermal correction to Enthalpy 0.468258 Eh
Thermal correction to Gibbs Free Energy 0.383392 Eh
Sum of electronic and zero-point Energies -1230.696454 Eh
Sum of electronic and thermal Energies -1230.671102 Eh
Sum of electronic and thermal Enthalpies -1230.670158 Eh
Sum of electronic and thermal Free Energies -1230.755024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7616 4.0155 0.5084 4.1185

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.0068 -184.1566 -167.2447 0.1479 -0.2637 -1.5375

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