GENERAL INFO

Title: 000280121
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174897
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H13NO2
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: -897.727930506 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3475 -1.9494 -0.4252 4.7835

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2545 -110.7422 -117.6832 3.5884 3.9296 5.0079

JOB |

Energies

Energy Value Units
SCF Done: -897.727941459 Eh
Zero-point correction 0.258102 Eh
Thermal correction to Energy 0.275513 Eh
Thermal correction to Enthalpy 0.276457 Eh
Thermal correction to Gibbs Free Energy 0.210917 Eh
Sum of electronic and zero-point Energies -897.469840 Eh
Sum of electronic and thermal Energies -897.452429 Eh
Sum of electronic and thermal Enthalpies -897.451484 Eh
Sum of electronic and thermal Free Energies -897.517024 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2785 -2.1358 -0.1441 4.7841

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.2764 -109.1815 -119.5782 -3.6529 3.1366 -3.2584

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