GENERAL INFO

Title: 000238491
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/145465
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H17N3
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: -706.992519058 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6792 0.3663 -0.4320 2.7384

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0152 -99.3956 -102.2731 -3.5451 -2.4633 1.9377

JOB |

Energies

Energy Value Units
SCF Done: -706.992528124 Eh
Zero-point correction 0.284425 Eh
Thermal correction to Energy 0.298744 Eh
Thermal correction to Enthalpy 0.299688 Eh
Thermal correction to Gibbs Free Energy 0.243264 Eh
Sum of electronic and zero-point Energies -706.708103 Eh
Sum of electronic and thermal Energies -706.693784 Eh
Sum of electronic and thermal Enthalpies -706.692840 Eh
Sum of electronic and thermal Free Energies -706.749264 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6914 -0.2442 0.4435 2.7386

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9133 -98.6165 -103.1374 4.0767 0.8686 0.7346

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