GENERAL INFO

Title: 000287174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H12O
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: -805.310813106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0898 3.2970 -0.0820 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.1647 -111.5674 -114.9664 -11.4887 5.8449 -4.8210

JOB |

Energies

Energy Value Units
SCF Done: -805.310865601 Eh
Zero-point correction 0.244591 Eh
Thermal correction to Energy 0.259484 Eh
Thermal correction to Enthalpy 0.260428 Eh
Thermal correction to Gibbs Free Energy 0.201483 Eh
Sum of electronic and zero-point Energies -805.066275 Eh
Sum of electronic and thermal Energies -805.051382 Eh
Sum of electronic and thermal Enthalpies -805.050438 Eh
Sum of electronic and thermal Free Energies -805.109383 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0560 -3.2246 0.7871 3.9044

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4984 -109.3323 -117.4531 -12.2121 -2.1302 3.3107

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