GENERAL INFO

Title: 000271531
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/171978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C25H18O
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: -1037.28145849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6875 -0.6648 1.0833 1.4450

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.7323 -145.9746 -137.0171 0.7755 -1.6808 -1.6487

JOB |

Energies

Energy Value Units
SCF Done: -1037.28145844 Eh
Zero-point correction 0.346959 Eh
Thermal correction to Energy 0.366639 Eh
Thermal correction to Enthalpy 0.367584 Eh
Thermal correction to Gibbs Free Energy 0.297532 Eh
Sum of electronic and zero-point Energies -1036.934500 Eh
Sum of electronic and thermal Energies -1036.914819 Eh
Sum of electronic and thermal Enthalpies -1036.913875 Eh
Sum of electronic and thermal Free Energies -1036.983927 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6304 0.7118 1.0876 1.4446

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.6708 -146.0221 -137.0523 0.1406 1.7963 1.5723

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