GENERAL INFO

Title: 000275816
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H14O
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: -882.665210853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1996 1.8475 -2.4514 3.0760

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5594 -123.1397 -120.5086 0.3058 0.0832 5.0025

JOB |

Energies

Energy Value Units
SCF Done: -882.665173176 Eh
Zero-point correction 0.279983 Eh
Thermal correction to Energy 0.295687 Eh
Thermal correction to Enthalpy 0.296631 Eh
Thermal correction to Gibbs Free Energy 0.237507 Eh
Sum of electronic and zero-point Energies -882.385191 Eh
Sum of electronic and thermal Energies -882.369486 Eh
Sum of electronic and thermal Enthalpies -882.368542 Eh
Sum of electronic and thermal Free Energies -882.427667 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1066 -1.8431 -2.4609 3.0764

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5898 -123.0510 -120.3625 0.1752 0.2964 -4.9060

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