GENERAL INFO

Title: 000154899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97332
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 11 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: -669.183398218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0895 -0.5534 0.0305 0.5615

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.5434 -84.8681 -98.4321 -1.0806 0.1992 -0.6287

JOB |

Energies

Energy Value Units
SCF Done: -669.183395450 Eh
Zero-point correction 0.209679 Eh
Thermal correction to Energy 0.222059 Eh
Thermal correction to Enthalpy 0.223004 Eh
Thermal correction to Gibbs Free Energy 0.170444 Eh
Sum of electronic and zero-point Energies -668.973716 Eh
Sum of electronic and thermal Energies -668.961336 Eh
Sum of electronic and thermal Enthalpies -668.960392 Eh
Sum of electronic and thermal Free Energies -669.012952 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1013 -0.5523 0.0034 0.5616

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4992 -84.8621 -98.4620 -0.8384 -0.0003 0.0112

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