GENERAL INFO

Title: 000154477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97655
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 14 N 2 O 3
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: -952.027279404 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8975 9.0829 0.0005 9.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.4379 -117.4336 -123.6338 -4.5415 0.0035 -0.0019

JOB |

Energies

Energy Value Units
SCF Done: -952.027279065 Eh
Zero-point correction 0.266018 Eh
Thermal correction to Energy 0.283182 Eh
Thermal correction to Enthalpy 0.284126 Eh
Thermal correction to Gibbs Free Energy 0.220964 Eh
Sum of electronic and zero-point Energies -951.761261 Eh
Sum of electronic and thermal Energies -951.744097 Eh
Sum of electronic and thermal Enthalpies -951.743153 Eh
Sum of electronic and thermal Free Energies -951.806315 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8136 9.1184 0.0005 9.8838

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1873 -116.9034 -123.6337 -4.3890 0.0035 -0.0019

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