GENERAL INFO

Title: 000062344
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44387
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3
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: -822.348515560 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0021 0.0824 0.0046 0.0825

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0874 -105.1684 -126.0569 -0.0700 0.3550 -0.6851

JOB |

Energies

Energy Value Units
SCF Done: -822.348504819 Eh
Zero-point correction 0.321223 Eh
Thermal correction to Energy 0.340069 Eh
Thermal correction to Enthalpy 0.341013 Eh
Thermal correction to Gibbs Free Energy 0.273885 Eh
Sum of electronic and zero-point Energies -822.027282 Eh
Sum of electronic and thermal Energies -822.008436 Eh
Sum of electronic and thermal Enthalpies -822.007492 Eh
Sum of electronic and thermal Free Energies -822.074620 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0022 0.0822 0.0075 0.0826

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.0849 -105.1592 -126.0812 -0.0016 0.0779 0.0043

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