GENERAL INFO

Title: 000231783
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139819
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: -1038.49161562 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2543 1.7810 -2.1629 3.0698

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.2496 -142.1133 -147.1615 -2.7185 3.0017 2.1036

JOB |

Energies

Energy Value Units
SCF Done: -1038.49172797 Eh
Zero-point correction 0.369367 Eh
Thermal correction to Energy 0.390413 Eh
Thermal correction to Enthalpy 0.391357 Eh
Thermal correction to Gibbs Free Energy 0.315672 Eh
Sum of electronic and zero-point Energies -1038.122361 Eh
Sum of electronic and thermal Energies -1038.101315 Eh
Sum of electronic and thermal Enthalpies -1038.100371 Eh
Sum of electronic and thermal Free Energies -1038.176056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1170 -1.1287 2.6276 3.0701

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.7704 -141.5021 -147.2265 1.5230 -4.5743 0.5895

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