GENERAL INFO

Title: 000263122
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H16O2
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: -959.029074150 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1220 -1.3027 -4.9204 5.0914

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.9072 -125.9717 -135.5453 -3.0202 -7.1202 -3.5304

JOB |

Energies

Energy Value Units
SCF Done: -959.029075841 Eh
Zero-point correction 0.305724 Eh
Thermal correction to Energy 0.323660 Eh
Thermal correction to Enthalpy 0.324604 Eh
Thermal correction to Gibbs Free Energy 0.258507 Eh
Sum of electronic and zero-point Energies -958.723352 Eh
Sum of electronic and thermal Energies -958.705416 Eh
Sum of electronic and thermal Enthalpies -958.704472 Eh
Sum of electronic and thermal Free Energies -958.770569 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2405 1.5554 -4.8418 5.0912

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5241 -126.5508 -135.3215 -3.1172 6.5624 4.2641

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