GENERAL INFO

Title: 000236389
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136430
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O
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: -883.780541352 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4503 1.2148 -0.9050 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4234 -117.8472 -121.1872 -4.7363 5.1441 -1.9152

JOB |

Energies

Energy Value Units
SCF Done: -883.780558755 Eh
Zero-point correction 0.299706 Eh
Thermal correction to Energy 0.317207 Eh
Thermal correction to Enthalpy 0.318151 Eh
Thermal correction to Gibbs Free Energy 0.253599 Eh
Sum of electronic and zero-point Energies -883.480853 Eh
Sum of electronic and thermal Energies -883.463352 Eh
Sum of electronic and thermal Enthalpies -883.462408 Eh
Sum of electronic and thermal Free Energies -883.526960 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4574 1.1058 -1.0322 1.5803

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4211 -118.4236 -120.3913 -3.9714 5.4769 -2.3196

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