GENERAL INFO

Title: 000181755
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105962
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 14 N 2 O 2
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: -838.915029063 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3139 -0.1348 -5.1133 5.6141

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.5525 -101.9761 -105.0021 20.6167 13.4787 -7.7740

JOB |

Energies

Energy Value Units
SCF Done: -838.915066255 Eh
Zero-point correction 0.259057 Eh
Thermal correction to Energy 0.276078 Eh
Thermal correction to Enthalpy 0.277022 Eh
Thermal correction to Gibbs Free Energy 0.210918 Eh
Sum of electronic and zero-point Energies -838.656009 Eh
Sum of electronic and thermal Energies -838.638988 Eh
Sum of electronic and thermal Enthalpies -838.638044 Eh
Sum of electronic and thermal Free Energies -838.704148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6317 0.2833 -4.9508 5.6139

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0357 -100.5059 -107.6348 18.9906 -15.4101 8.4155

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