GENERAL INFO

Title: 000219453
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128889
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: -1037.12609881 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5999 0.1077 1.4369 2.1531

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3134 -130.4248 -143.0511 1.0790 -1.9387 1.1540

JOB |

Energies

Energy Value Units
SCF Done: -1037.12606284 Eh
Zero-point correction 0.340360 Eh
Thermal correction to Energy 0.361856 Eh
Thermal correction to Enthalpy 0.362800 Eh
Thermal correction to Gibbs Free Energy 0.285755 Eh
Sum of electronic and zero-point Energies -1036.785703 Eh
Sum of electronic and thermal Energies -1036.764207 Eh
Sum of electronic and thermal Enthalpies -1036.763263 Eh
Sum of electronic and thermal Free Energies -1036.840308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0378 -1.2063 -1.4501 2.1529

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1498 -128.7438 -142.9513 -0.2927 -2.4587 0.5571

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