GENERAL INFO

Title: 000130702
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 15 N 3 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: -932.185847148 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.5072 -1.6386 0.4524 4.8172

Quadrupole moment

XX YY ZZ XY XZ YZ
-216.8096 -105.8718 -122.9446 -7.2032 1.5282 1.5350

JOB |

Energies

Energy Value Units
SCF Done: -932.185830539 Eh
Zero-point correction 0.280880 Eh
Thermal correction to Energy 0.298667 Eh
Thermal correction to Enthalpy 0.299611 Eh
Thermal correction to Gibbs Free Energy 0.233908 Eh
Sum of electronic and zero-point Energies -931.904951 Eh
Sum of electronic and thermal Energies -931.887163 Eh
Sum of electronic and thermal Enthalpies -931.886219 Eh
Sum of electronic and thermal Free Energies -931.951922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5088 1.6900 0.1646 4.8180

Quadrupole moment

XX YY ZZ XY XZ YZ
-217.6688 -106.5483 -122.2767 -7.0369 -1.5492 -3.9662

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