GENERAL INFO

Title: 000085371
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 16 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: -845.821960744 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2486 0.4906 1.6155 1.7066

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5881 -106.1146 -128.9653 0.6406 -3.0231 -5.2397

JOB |

Energies

Energy Value Units
SCF Done: -845.821980093 Eh
Zero-point correction 0.296127 Eh
Thermal correction to Energy 0.312763 Eh
Thermal correction to Enthalpy 0.313707 Eh
Thermal correction to Gibbs Free Energy 0.252655 Eh
Sum of electronic and zero-point Energies -845.525853 Eh
Sum of electronic and thermal Energies -845.509217 Eh
Sum of electronic and thermal Enthalpies -845.508273 Eh
Sum of electronic and thermal Free Energies -845.569326 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2413 -0.4601 1.6257 1.7067

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5047 -105.9131 -129.2860 0.7393 2.9881 4.5276

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