GENERAL INFO

Title: 000076716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48667
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 18 O 2
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: -1112.44070225 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6127 0.9231 -0.0602 1.8592

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.6304 -159.5664 -141.8661 -19.3808 3.4278 5.0008

JOB |

Energies

Energy Value Units
SCF Done: -1112.44061129 Eh
Zero-point correction 0.349928 Eh
Thermal correction to Energy 0.371337 Eh
Thermal correction to Enthalpy 0.372281 Eh
Thermal correction to Gibbs Free Energy 0.299179 Eh
Sum of electronic and zero-point Energies -1112.090683 Eh
Sum of electronic and thermal Energies -1112.069275 Eh
Sum of electronic and thermal Enthalpies -1112.068331 Eh
Sum of electronic and thermal Free Energies -1112.141432 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0089 -1.8588 -0.0137 1.8588

Quadrupole moment

XX YY ZZ XY XZ YZ
-168.4320 -126.5647 -144.3155 0.0290 -10.0633 0.0826

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