GENERAL INFO

Title: 000021234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14466
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 17 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: -783.122825398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0136 -0.3632 0.0070 0.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.2797 -99.0186 -119.9600 2.6975 -0.0172 0.0144

JOB |

Energies

Energy Value Units
SCF Done: -783.122827659 Eh
Zero-point correction 0.293782 Eh
Thermal correction to Energy 0.311130 Eh
Thermal correction to Enthalpy 0.312074 Eh
Thermal correction to Gibbs Free Energy 0.249520 Eh
Sum of electronic and zero-point Energies -782.829046 Eh
Sum of electronic and thermal Energies -782.811698 Eh
Sum of electronic and thermal Enthalpies -782.810754 Eh
Sum of electronic and thermal Free Energies -782.873308 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0170 -0.3630 0.0071 0.3635

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.3313 -98.9412 -119.9602 3.0570 -0.0135 0.0045

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