GENERAL INFO

Title: 000087857
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56917
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 13 N 1 O 1
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: -860.675626279 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3597 -2.7138 -0.1280 2.7405

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0657 -124.4103 -126.8514 3.6138 -0.5400 -0.1529

JOB |

Energies

Energy Value Units
SCF Done: -860.675664892 Eh
Zero-point correction 0.261085 Eh
Thermal correction to Energy 0.277238 Eh
Thermal correction to Enthalpy 0.278183 Eh
Thermal correction to Gibbs Free Energy 0.217378 Eh
Sum of electronic and zero-point Energies -860.414580 Eh
Sum of electronic and thermal Energies -860.398426 Eh
Sum of electronic and thermal Enthalpies -860.397482 Eh
Sum of electronic and thermal Free Energies -860.458287 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3989 -2.7114 0.0047 2.7406

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.9491 -124.4536 -126.8469 -3.1496 -0.0105 0.0707

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