GENERAL INFO

Title: 000236814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136099
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: -806.564676995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6643 -3.1718 -0.2566 3.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8609 -108.2824 -124.5260 0.9972 0.4847 2.3594

JOB |

Energies

Energy Value Units
SCF Done: -806.564649661 Eh
Zero-point correction 0.266845 Eh
Thermal correction to Energy 0.282778 Eh
Thermal correction to Enthalpy 0.283722 Eh
Thermal correction to Gibbs Free Energy 0.220394 Eh
Sum of electronic and zero-point Energies -806.297805 Eh
Sum of electronic and thermal Energies -806.281872 Eh
Sum of electronic and thermal Enthalpies -806.280928 Eh
Sum of electronic and thermal Free Energies -806.344256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6741 3.1774 0.1317 3.2508

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8921 -107.9857 -124.8699 0.8706 -0.4095 -0.5085

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