GENERAL INFO

Title: 000116040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/108794
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -784.271044801 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4041 -2.1113 -0.3708 2.1814

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.6515 -108.1120 -111.1515 7.9843 -1.8845 0.4005

JOB |

Energies

Energy Value Units
SCF Done: -784.271058746 Eh
Zero-point correction 0.318534 Eh
Thermal correction to Energy 0.334805 Eh
Thermal correction to Enthalpy 0.335750 Eh
Thermal correction to Gibbs Free Energy 0.272111 Eh
Sum of electronic and zero-point Energies -783.952525 Eh
Sum of electronic and thermal Energies -783.936253 Eh
Sum of electronic and thermal Enthalpies -783.935309 Eh
Sum of electronic and thermal Free Energies -783.998948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3718 2.1455 -0.1306 2.1813

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.2478 -108.5040 -111.3489 7.7163 2.5989 -0.2765

Report data Creative Commons License
This HTML file Creative Commons License