GENERAL INFO

Title: 000006178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3831
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: -822.338564986 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6612 -4.5556 -0.1805 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.6510 -111.0163 -124.3053 1.9635 -0.8409 0.1184

JOB |

Energies

Energy Value Units
SCF Done: -822.338560182 Eh
Zero-point correction 0.321404 Eh
Thermal correction to Energy 0.339820 Eh
Thermal correction to Enthalpy 0.340764 Eh
Thermal correction to Gibbs Free Energy 0.275420 Eh
Sum of electronic and zero-point Energies -822.017156 Eh
Sum of electronic and thermal Energies -821.998740 Eh
Sum of electronic and thermal Enthalpies -821.997796 Eh
Sum of electronic and thermal Free Energies -822.063140 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4881 4.6491 0.2528 5.2791

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9364 -112.5102 -124.2987 -1.5211 -0.3584 0.5095

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