GENERAL INFO

Title: 000276199
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/172668
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H16O
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: -959.995492590 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1038 1.2131 -0.9320 1.5333

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7769 -125.3881 -139.6211 -2.5854 3.3529 0.7817

JOB |

Energies

Energy Value Units
SCF Done: -959.995442466 Eh
Zero-point correction 0.313714 Eh
Thermal correction to Energy 0.331613 Eh
Thermal correction to Enthalpy 0.332557 Eh
Thermal correction to Gibbs Free Energy 0.268278 Eh
Sum of electronic and zero-point Energies -959.681728 Eh
Sum of electronic and thermal Energies -959.663830 Eh
Sum of electronic and thermal Enthalpies -959.662886 Eh
Sum of electronic and thermal Free Energies -959.727164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1751 -1.2553 -0.8631 1.5335

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5214 -125.8800 -139.3642 -2.4059 -3.3680 -1.7481

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