GENERAL INFO

Title: 000005013
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/2977
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -706.980124415 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9910 1.8326 -0.3614 2.7300

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.2778 -90.9280 -105.9174 -0.1485 1.2310 2.7999

JOB |

Energies

Energy Value Units
SCF Done: -706.980079322 Eh
Zero-point correction 0.284608 Eh
Thermal correction to Energy 0.299010 Eh
Thermal correction to Enthalpy 0.299954 Eh
Thermal correction to Gibbs Free Energy 0.242078 Eh
Sum of electronic and zero-point Energies -706.695471 Eh
Sum of electronic and thermal Energies -706.681070 Eh
Sum of electronic and thermal Enthalpies -706.680126 Eh
Sum of electronic and thermal Free Energies -706.738002 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9824 1.7053 -0.7838 2.7299

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3218 -90.4708 -106.3079 0.5662 1.5953 -0.4117

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