GENERAL INFO

Title: 000231630
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139941
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H20O
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: -1038.47890742 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2531 -1.2229 -1.1496 1.6974

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5264 -143.8959 -143.2103 0.0977 -3.5965 -2.5232

JOB |

Energies

Energy Value Units
SCF Done: -1038.47886457 Eh
Zero-point correction 0.368073 Eh
Thermal correction to Energy 0.389319 Eh
Thermal correction to Enthalpy 0.390263 Eh
Thermal correction to Gibbs Free Energy 0.315460 Eh
Sum of electronic and zero-point Energies -1038.110792 Eh
Sum of electronic and thermal Energies -1038.089546 Eh
Sum of electronic and thermal Enthalpies -1038.088601 Eh
Sum of electronic and thermal Free Energies -1038.163405 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2886 1.4728 -0.7914 1.6967

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9488 -145.1574 -141.5509 -0.8268 3.7143 2.0169

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