GENERAL INFO

Title: 000277507
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/173497
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H12O2
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: -956.668788452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -2.4609 -0.0318 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2557 -118.9248 -139.0832 -0.0004 -0.0003 0.4739

JOB |

Energies

Energy Value Units
SCF Done: -956.668787513 Eh
Zero-point correction 0.263254 Eh
Thermal correction to Energy 0.279103 Eh
Thermal correction to Enthalpy 0.280048 Eh
Thermal correction to Gibbs Free Energy 0.219960 Eh
Sum of electronic and zero-point Energies -956.405533 Eh
Sum of electronic and thermal Energies -956.389684 Eh
Sum of electronic and thermal Enthalpies -956.388740 Eh
Sum of electronic and thermal Free Energies -956.448828 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 2.4611 0.0007 2.4611

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.2557 -118.7461 -139.0920 0.0000 0.0000 0.0062

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