GENERAL INFO

Title: 000148979
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -783.552632573 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4368 2.1121 0.2721 2.1739

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.2449 -69.4168 -116.8528 0.3071 0.4470 2.6408

JOB |

Energies

Energy Value Units
SCF Done: -783.552641910 Eh
Zero-point correction 0.309680 Eh
Thermal correction to Energy 0.326745 Eh
Thermal correction to Enthalpy 0.327689 Eh
Thermal correction to Gibbs Free Energy 0.266206 Eh
Sum of electronic and zero-point Energies -783.242962 Eh
Sum of electronic and thermal Energies -783.225897 Eh
Sum of electronic and thermal Enthalpies -783.224952 Eh
Sum of electronic and thermal Free Energies -783.286436 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4025 1.6106 -0.3603 1.6988

Quadrupole moment

XX YY ZZ XY XZ YZ
-25.3435 -69.7490 -116.8053 -1.9161 -0.9895 -2.8688

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