GENERAL INFO

Title: 000017860
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -553.555946238 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7064 -0.0774 -0.4487 2.7444

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.1371 -78.4335 -78.2513 4.8400 1.7771 0.9271

JOB |

Energies

Energy Value Units
SCF Done: -553.555821462 Eh
Zero-point correction 0.238427 Eh
Thermal correction to Energy 0.250135 Eh
Thermal correction to Enthalpy 0.251079 Eh
Thermal correction to Gibbs Free Energy 0.200598 Eh
Sum of electronic and zero-point Energies -553.317395 Eh
Sum of electronic and thermal Energies -553.305687 Eh
Sum of electronic and thermal Enthalpies -553.304742 Eh
Sum of electronic and thermal Free Energies -553.355223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7062 0.2796 0.3626 2.7446

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.1096 -77.6247 -78.8048 -5.1097 -0.1459 0.7262

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