GENERAL INFO

Title: 000258974
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/160605
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19N3
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: -708.132601521 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8133 2.1672 3.0259 3.8097

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.5885 -99.2579 -108.2924 -8.9375 -13.0283 -11.4695

JOB |

Energies

Energy Value Units
SCF Done: -708.132654001 Eh
Zero-point correction 0.303975 Eh
Thermal correction to Energy 0.319676 Eh
Thermal correction to Enthalpy 0.320620 Eh
Thermal correction to Gibbs Free Energy 0.261014 Eh
Sum of electronic and zero-point Energies -707.828679 Eh
Sum of electronic and thermal Energies -707.812978 Eh
Sum of electronic and thermal Enthalpies -707.812034 Eh
Sum of electronic and thermal Free Energies -707.871640 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8938 0.0269 -3.7039 3.8103

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.1558 -91.4527 -117.0419 0.1132 -15.0890 0.1129

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