GENERAL INFO

Title: 000226770
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/143735
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: -1038.45728229 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4017 -0.6918 1.2774 1.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.9488 -136.8061 -145.6299 0.2146 -1.2744 1.1282

JOB |

Energies

Energy Value Units
SCF Done: -1038.45733076 Eh
Zero-point correction 0.367878 Eh
Thermal correction to Energy 0.388947 Eh
Thermal correction to Enthalpy 0.389892 Eh
Thermal correction to Gibbs Free Energy 0.315580 Eh
Sum of electronic and zero-point Energies -1038.089453 Eh
Sum of electronic and thermal Energies -1038.068383 Eh
Sum of electronic and thermal Enthalpies -1038.067439 Eh
Sum of electronic and thermal Free Energies -1038.141751 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4755 -0.0147 1.4295 1.5066

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7684 -137.5628 -145.0820 0.6334 1.6303 2.3055

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