GENERAL INFO

Title: 000188123
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118045
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 O 1
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: -1037.28629680 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2849 0.4444 3.0378 3.3281

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.0974 -146.5982 -141.9614 8.9179 0.8502 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -1037.28630389 Eh
Zero-point correction 0.345915 Eh
Thermal correction to Energy 0.366527 Eh
Thermal correction to Enthalpy 0.367471 Eh
Thermal correction to Gibbs Free Energy 0.295144 Eh
Sum of electronic and zero-point Energies -1036.940389 Eh
Sum of electronic and thermal Energies -1036.919777 Eh
Sum of electronic and thermal Enthalpies -1036.918833 Eh
Sum of electronic and thermal Free Energies -1036.991160 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5428 2.7436 1.0796 3.3276

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.2022 -142.7349 -146.5712 5.6852 -5.6400 2.4832

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