GENERAL INFO

Title: 000035354
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24480
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 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: -591.652364574 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3435 4.4072 -0.8711 4.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1955 -73.6262 -88.7750 17.2404 0.1594 -2.7488

JOB |

Energies

Energy Value Units
SCF Done: -591.652358624 Eh
Zero-point correction 0.242915 Eh
Thermal correction to Energy 0.256980 Eh
Thermal correction to Enthalpy 0.257924 Eh
Thermal correction to Gibbs Free Energy 0.200741 Eh
Sum of electronic and zero-point Energies -591.409443 Eh
Sum of electronic and thermal Energies -591.395378 Eh
Sum of electronic and thermal Enthalpies -591.394434 Eh
Sum of electronic and thermal Free Energies -591.451618 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3901 -4.3986 -0.8409 4.6890

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.4692 -74.5698 -88.7785 17.7097 -0.2049 2.5773

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