GENERAL INFO

Title: 000018892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13219
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -668.930622284 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1552 -0.5907 -0.2964 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.5665 -75.3579 -98.4466 -0.3525 -5.1029 -3.9212

JOB |

Energies

Energy Value Units
SCF Done: -668.930656065 Eh
Zero-point correction 0.278582 Eh
Thermal correction to Energy 0.293326 Eh
Thermal correction to Enthalpy 0.294270 Eh
Thermal correction to Gibbs Free Energy 0.236058 Eh
Sum of electronic and zero-point Energies -668.652074 Eh
Sum of electronic and thermal Energies -668.637330 Eh
Sum of electronic and thermal Enthalpies -668.636386 Eh
Sum of electronic and thermal Free Energies -668.694598 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2404 -0.4303 0.4667 0.6788

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9962 -75.4038 -98.9196 -0.0591 -4.4104 -3.9937

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