GENERAL INFO

Title: 000154360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97749
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 19 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: -1010.70267843 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5573 3.7992 -0.5123 4.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.4016 -117.1648 -139.6152 -5.7560 4.8503 5.8065

JOB |

Energies

Energy Value Units
SCF Done: -1010.70266909 Eh
Zero-point correction 0.335927 Eh
Thermal correction to Energy 0.356958 Eh
Thermal correction to Enthalpy 0.357902 Eh
Thermal correction to Gibbs Free Energy 0.282505 Eh
Sum of electronic and zero-point Energies -1010.366742 Eh
Sum of electronic and thermal Energies -1010.345711 Eh
Sum of electronic and thermal Enthalpies -1010.344767 Eh
Sum of electronic and thermal Free Energies -1010.420164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6348 -3.6512 0.9812 4.6083

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.6936 -117.1030 -140.7974 4.5857 -5.0078 3.3655

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