GENERAL INFO

Title: 000117598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -895.251264730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3135 -3.7688 1.8661 8.4364

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.3794 -122.9043 -114.7187 12.2570 -1.8403 -6.9345

JOB |

Energies

Energy Value Units
SCF Done: -895.251240800 Eh
Zero-point correction 0.292320 Eh
Thermal correction to Energy 0.313470 Eh
Thermal correction to Enthalpy 0.314415 Eh
Thermal correction to Gibbs Free Energy 0.240444 Eh
Sum of electronic and zero-point Energies -894.958920 Eh
Sum of electronic and thermal Energies -894.937770 Eh
Sum of electronic and thermal Enthalpies -894.936826 Eh
Sum of electronic and thermal Free Energies -895.010797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.6974 -3.3491 0.8447 8.4368

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1591 -114.6472 -120.1988 5.0032 -0.8864 -7.1140

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