GENERAL INFO

Title: 000114145
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 23 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: 2 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -824.240242585 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
17.4956 -0.1681 -1.3964 17.5521

Quadrupole moment

XX YY ZZ XY XZ YZ
95.9897 -79.0395 -106.4988 18.5316 -0.4904 7.4415

JOB |

Energies

Energy Value Units
SCF Done: -824.240222701 Eh
Zero-point correction 0.373595 Eh
Thermal correction to Energy 0.392288 Eh
Thermal correction to Enthalpy 0.393232 Eh
Thermal correction to Gibbs Free Energy 0.324827 Eh
Sum of electronic and zero-point Energies -823.866628 Eh
Sum of electronic and thermal Energies -823.847935 Eh
Sum of electronic and thermal Enthalpies -823.846991 Eh
Sum of electronic and thermal Free Energies -823.915396 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
14.8102 0.9257 0.8051 14.8609

Quadrupole moment

XX YY ZZ XY XZ YZ
87.5688 -78.4538 -107.7453 -14.5546 -2.7459 4.9289

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