GENERAL INFO

Title: 000296820
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/189441
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: -882.620632659 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0943 -4.5194 -0.0693 4.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7122 -125.1235 -133.1445 9.8620 -3.1199 -4.0442

JOB |

Energies

Energy Value Units
SCF Done: -882.620643768 Eh
Zero-point correction 0.276802 Eh
Thermal correction to Energy 0.294754 Eh
Thermal correction to Enthalpy 0.295698 Eh
Thermal correction to Gibbs Free Energy 0.227098 Eh
Sum of electronic and zero-point Energies -882.343842 Eh
Sum of electronic and thermal Energies -882.325890 Eh
Sum of electronic and thermal Enthalpies -882.324946 Eh
Sum of electronic and thermal Free Energies -882.393545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0763 -4.5107 0.2925 4.5209

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.4613 -125.1676 -133.6492 -9.9428 -0.8365 3.1975

Report data Creative Commons License
This HTML file Creative Commons License