GENERAL INFO

Title: 000298658
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H18O2
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: -1036.23931506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1706 1.8427 0.3348 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6197 -141.3648 -134.6800 -8.6135 -2.2328 -1.6363

JOB |

Energies

Energy Value Units
SCF Done: -1036.23933689 Eh
Zero-point correction 0.335198 Eh
Thermal correction to Energy 0.356612 Eh
Thermal correction to Enthalpy 0.357556 Eh
Thermal correction to Gibbs Free Energy 0.282254 Eh
Sum of electronic and zero-point Energies -1035.904139 Eh
Sum of electronic and thermal Energies -1035.882725 Eh
Sum of electronic and thermal Enthalpies -1035.881781 Eh
Sum of electronic and thermal Free Energies -1035.957083 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2683 1.7756 0.3409 2.2085

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.4267 -140.5731 -134.4491 9.5490 0.6504 -1.0846

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