GENERAL INFO

Title: 000232963
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C28H24O2
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: -1230.15261069 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0023 0.0007 0.2654 0.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1489 -153.7863 -186.5134 -17.2840 0.0236 -0.0296

JOB |

Energies

Energy Value Units
SCF Done: -1230.15261513 Eh
Zero-point correction 0.433138 Eh
Thermal correction to Energy 0.459242 Eh
Thermal correction to Enthalpy 0.460186 Eh
Thermal correction to Gibbs Free Energy 0.370007 Eh
Sum of electronic and zero-point Energies -1229.719477 Eh
Sum of electronic and thermal Energies -1229.693373 Eh
Sum of electronic and thermal Enthalpies -1229.692429 Eh
Sum of electronic and thermal Free Energies -1229.782608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0023 -0.0004 0.2654 0.2654

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.2734 -153.6624 -186.4934 -17.3395 -0.0073 -0.0005

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