GENERAL INFO

Title: 000206688
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H17N3
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: -668.891252137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0252 -2.1461 -1.6577 2.7119

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0399 -91.0252 -93.2972 -9.1864 6.4366 -3.9176

JOB |

Energies

Energy Value Units
SCF Done: -668.891208420 Eh
Zero-point correction 0.275948 Eh
Thermal correction to Energy 0.291512 Eh
Thermal correction to Enthalpy 0.292457 Eh
Thermal correction to Gibbs Free Energy 0.230652 Eh
Sum of electronic and zero-point Energies -668.615261 Eh
Sum of electronic and thermal Energies -668.599696 Eh
Sum of electronic and thermal Enthalpies -668.598752 Eh
Sum of electronic and thermal Free Energies -668.660557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2575 -2.0151 1.7964 2.7118

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7864 -92.3198 -93.5174 9.1283 6.4100 3.5868

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