GENERAL INFO

Title: 000211781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125701
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21N3
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: -861.558728715 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3022 2.7258 -0.0539 3.0214

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.7916 -115.6083 -127.2376 1.7217 -1.1139 9.9431

JOB |

Energies

Energy Value Units
SCF Done: -861.558766825 Eh
Zero-point correction 0.349060 Eh
Thermal correction to Energy 0.368509 Eh
Thermal correction to Enthalpy 0.369453 Eh
Thermal correction to Gibbs Free Energy 0.300642 Eh
Sum of electronic and zero-point Energies -861.209707 Eh
Sum of electronic and thermal Energies -861.190258 Eh
Sum of electronic and thermal Enthalpies -861.189314 Eh
Sum of electronic and thermal Free Energies -861.258125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3452 2.6050 0.7322 3.0219

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6906 -112.1086 -131.0868 -1.1378 -0.5645 -6.4761

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