GENERAL INFO

Title: 000287716
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/184669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H16N2O2
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: -840.072047321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3216 6.0374 4.5013 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.6396 -123.2392 -101.1339 3.7923 0.1249 0.6744

JOB |

Energies

Energy Value Units
SCF Done: -840.072011308 Eh
Zero-point correction 0.281407 Eh
Thermal correction to Energy 0.297941 Eh
Thermal correction to Enthalpy 0.298885 Eh
Thermal correction to Gibbs Free Energy 0.234065 Eh
Sum of electronic and zero-point Energies -839.790604 Eh
Sum of electronic and thermal Energies -839.774070 Eh
Sum of electronic and thermal Enthalpies -839.773126 Eh
Sum of electronic and thermal Free Energies -839.837947 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.4321 4.3729 -1.0148 8.6826

Quadrupole moment

XX YY ZZ XY XZ YZ
-99.5184 -120.4490 -99.8521 -6.9599 1.9671 -2.2261

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