GENERAL INFO

Title: 000021324
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14421
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: -668.931049206 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2351 0.9098 -2.6352 2.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.1471 -89.1938 -96.8682 -6.2012 3.9935 -1.5302

JOB |

Energies

Energy Value Units
SCF Done: -668.931040353 Eh
Zero-point correction 0.279612 Eh
Thermal correction to Energy 0.293864 Eh
Thermal correction to Enthalpy 0.294808 Eh
Thermal correction to Gibbs Free Energy 0.237332 Eh
Sum of electronic and zero-point Energies -668.651428 Eh
Sum of electronic and thermal Energies -668.637176 Eh
Sum of electronic and thermal Enthalpies -668.636232 Eh
Sum of electronic and thermal Free Energies -668.693709 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2124 -1.0957 2.5657 2.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0153 -88.9492 -97.3194 6.3523 -3.2315 -0.9887

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