GENERAL INFO

Title: 000282430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191266
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H16O2
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: -882.934857588 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4922 0.8729 -1.4186 1.7368

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.7128 -111.8691 -123.9552 4.4971 0.0601 2.2205

JOB |

Energies

Energy Value Units
SCF Done: -882.934931453 Eh
Zero-point correction 0.293598 Eh
Thermal correction to Energy 0.311102 Eh
Thermal correction to Enthalpy 0.312046 Eh
Thermal correction to Gibbs Free Energy 0.246072 Eh
Sum of electronic and zero-point Energies -882.641334 Eh
Sum of electronic and thermal Energies -882.623830 Eh
Sum of electronic and thermal Enthalpies -882.622885 Eh
Sum of electronic and thermal Free Energies -882.688859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3254 1.6941 -0.2031 1.7369

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1528 -121.5692 -114.6372 1.7543 3.9120 4.8495

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