GENERAL INFO

Title: 000187380
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111657
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 12 O 1
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: -881.519325958 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4962 -3.7785 -0.0006 3.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.1496 -117.7703 -133.6573 -5.2096 0.0003 -0.0032

JOB |

Energies

Energy Value Units
SCF Done: -881.519313998 Eh
Zero-point correction 0.259673 Eh
Thermal correction to Energy 0.274832 Eh
Thermal correction to Enthalpy 0.275776 Eh
Thermal correction to Gibbs Free Energy 0.217291 Eh
Sum of electronic and zero-point Energies -881.259641 Eh
Sum of electronic and thermal Energies -881.244482 Eh
Sum of electronic and thermal Enthalpies -881.243538 Eh
Sum of electronic and thermal Free Energies -881.302023 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4614 3.7829 -0.0006 3.8109

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.0549 -117.8126 -133.6571 -5.0313 -0.0002 0.0042

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