GENERAL INFO

Title: 000214063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128157
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C17H19N3O
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: -897.418223887 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5255 3.1749 0.3658 4.7585

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.3136 -135.6577 -113.7996 21.6734 3.7017 -1.7118

JOB |

Energies

Energy Value Units
SCF Done: -897.418292806 Eh
Zero-point correction 0.327090 Eh
Thermal correction to Energy 0.345137 Eh
Thermal correction to Enthalpy 0.346081 Eh
Thermal correction to Gibbs Free Energy 0.278955 Eh
Sum of electronic and zero-point Energies -897.091203 Eh
Sum of electronic and thermal Energies -897.073156 Eh
Sum of electronic and thermal Enthalpies -897.072211 Eh
Sum of electronic and thermal Free Energies -897.139337 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8758 2.7603 0.0142 4.7582

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.1449 -130.3635 -113.6575 -21.3086 1.0338 -1.0206

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