GENERAL INFO

Title: 000206690
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123910
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: -708.144983955 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8751 -2.8258 0.0659 2.9589

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7008 -106.0768 -96.7691 1.5753 -4.5243 -2.5636

JOB |

Energies

Energy Value Units
SCF Done: -708.145005776 Eh
Zero-point correction 0.303784 Eh
Thermal correction to Energy 0.320773 Eh
Thermal correction to Enthalpy 0.321717 Eh
Thermal correction to Gibbs Free Energy 0.255087 Eh
Sum of electronic and zero-point Energies -707.841222 Eh
Sum of electronic and thermal Energies -707.824233 Eh
Sum of electronic and thermal Enthalpies -707.823289 Eh
Sum of electronic and thermal Free Energies -707.889918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6437 2.7174 -0.9773 2.9587

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.3325 -106.8971 -96.9484 0.4325 4.3693 1.0501

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