GENERAL INFO

Title: 000274530
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O
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: -806.505597206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7609 2.5581 -0.0004 6.3033

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.2596 -106.1271 -105.9565 -17.2746 -0.0149 -0.0061

JOB |

Energies

Energy Value Units
SCF Done: -806.505610036 Eh
Zero-point correction 0.263958 Eh
Thermal correction to Energy 0.278914 Eh
Thermal correction to Enthalpy 0.279859 Eh
Thermal correction to Gibbs Free Energy 0.220746 Eh
Sum of electronic and zero-point Energies -806.241652 Eh
Sum of electronic and thermal Energies -806.226696 Eh
Sum of electronic and thermal Enthalpies -806.225751 Eh
Sum of electronic and thermal Free Energies -806.284864 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.9910 1.9591 0.0010 6.3031

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.8503 -103.0032 -105.9546 -13.0618 -0.0252 -0.0072

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