GENERAL INFO

Title: 000194125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115606
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -861.589027674 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3890 2.5182 0.2802 3.4824

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.5937 -116.4067 -130.2661 1.6476 4.0441 -0.2132

JOB |

Energies

Energy Value Units
SCF Done: -861.589010752 Eh
Zero-point correction 0.349853 Eh
Thermal correction to Energy 0.369888 Eh
Thermal correction to Enthalpy 0.370832 Eh
Thermal correction to Gibbs Free Energy 0.298089 Eh
Sum of electronic and zero-point Energies -861.239158 Eh
Sum of electronic and thermal Energies -861.219123 Eh
Sum of electronic and thermal Enthalpies -861.218179 Eh
Sum of electronic and thermal Free Energies -861.290922 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2024 2.6964 0.0864 3.4826

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.9268 -116.2768 -130.0190 2.4799 4.3055 -1.1101

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