GENERAL INFO

Title: 000250855
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155490
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.262688073 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0545 -0.6058 0.1263 2.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.8732 -124.3348 -106.1247 11.0019 0.8767 2.1524

JOB |

Energies

Energy Value Units
SCF Done: -841.262691607 Eh
Zero-point correction 0.304433 Eh
Thermal correction to Energy 0.320084 Eh
Thermal correction to Enthalpy 0.321028 Eh
Thermal correction to Gibbs Free Energy 0.260955 Eh
Sum of electronic and zero-point Energies -840.958258 Eh
Sum of electronic and thermal Energies -840.942607 Eh
Sum of electronic and thermal Enthalpies -840.941663 Eh
Sum of electronic and thermal Free Energies -841.001736 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0563 0.6042 0.1036 2.1457

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4750 -124.3701 -106.1064 10.8437 -1.0583 -2.2720

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