GENERAL INFO

Title: 000267715
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165004
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: -958.997053895 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7774 2.3088 1.3358 2.7784

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.9290 -119.8084 -140.0151 13.8751 -0.5388 -8.0197

JOB |

Energies

Energy Value Units
SCF Done: -958.997104897 Eh
Zero-point correction 0.303444 Eh
Thermal correction to Energy 0.322636 Eh
Thermal correction to Enthalpy 0.323581 Eh
Thermal correction to Gibbs Free Energy 0.253660 Eh
Sum of electronic and zero-point Energies -958.693661 Eh
Sum of electronic and thermal Energies -958.674468 Eh
Sum of electronic and thermal Enthalpies -958.673524 Eh
Sum of electronic and thermal Free Energies -958.743445 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6235 2.6933 0.2779 2.7785

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.7129 -133.9208 -132.0758 -2.2611 -9.2668 -8.2109

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