GENERAL INFO

Title: 000076936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48455
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: -705.771726099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7560 -0.7504 0.1562 3.8334

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.8130 -89.4110 -107.0852 1.6975 1.8621 -0.1248

JOB |

Energies

Energy Value Units
SCF Done: -705.771733633 Eh
Zero-point correction 0.257452 Eh
Thermal correction to Energy 0.273656 Eh
Thermal correction to Enthalpy 0.274601 Eh
Thermal correction to Gibbs Free Energy 0.212364 Eh
Sum of electronic and zero-point Energies -705.514282 Eh
Sum of electronic and thermal Energies -705.498077 Eh
Sum of electronic and thermal Enthalpies -705.497133 Eh
Sum of electronic and thermal Free Energies -705.559370 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.7814 0.6283 0.0106 3.8333

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.9793 -89.3251 -107.1527 3.0093 -0.0305 -0.0043

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