GENERAL INFO

Title: 000116036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89891
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 15 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: -705.773461037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0547 -1.5633 0.2511 1.9025

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5344 -81.6046 -106.5800 3.7174 -1.5056 -1.1118

JOB |

Energies

Energy Value Units
SCF Done: -705.773430140 Eh
Zero-point correction 0.257431 Eh
Thermal correction to Energy 0.273588 Eh
Thermal correction to Enthalpy 0.274532 Eh
Thermal correction to Gibbs Free Energy 0.211477 Eh
Sum of electronic and zero-point Energies -705.515999 Eh
Sum of electronic and thermal Energies -705.499842 Eh
Sum of electronic and thermal Enthalpies -705.498898 Eh
Sum of electronic and thermal Free Energies -705.561953 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1598 -1.4995 0.1591 1.9024

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.1080 -81.9639 -106.7015 3.7460 -0.3057 -0.2129

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