GENERAL INFO

Title: 000299263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/188210
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H14O3
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: -956.866082683 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2479 5.1385 -0.5938 5.6400

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.5582 -135.2234 -116.4256 4.7666 -2.3498 0.0729

JOB |

Energies

Energy Value Units
SCF Done: -956.866056867 Eh
Zero-point correction 0.274973 Eh
Thermal correction to Energy 0.292575 Eh
Thermal correction to Enthalpy 0.293519 Eh
Thermal correction to Gibbs Free Energy 0.228001 Eh
Sum of electronic and zero-point Energies -956.591084 Eh
Sum of electronic and thermal Energies -956.573482 Eh
Sum of electronic and thermal Enthalpies -956.572538 Eh
Sum of electronic and thermal Free Energies -956.638056 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6650 -4.9627 -0.2864 5.6403

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6333 -135.6670 -116.6633 2.8274 1.8422 0.3677

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