GENERAL INFO

Title: 000210142
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122523
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 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: -516.703719256 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0915 -3.1517 -0.2031 3.3415

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.1640 -67.9799 -76.3679 1.8337 0.7527 0.6181

JOB |

Energies

Energy Value Units
SCF Done: -516.703705283 Eh
Zero-point correction 0.250548 Eh
Thermal correction to Energy 0.265416 Eh
Thermal correction to Enthalpy 0.266360 Eh
Thermal correction to Gibbs Free Energy 0.208692 Eh
Sum of electronic and zero-point Energies -516.453157 Eh
Sum of electronic and thermal Energies -516.438290 Eh
Sum of electronic and thermal Enthalpies -516.437346 Eh
Sum of electronic and thermal Free Energies -516.495013 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0993 3.1533 -0.1187 3.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2021 -67.7203 -76.4504 -1.8023 -0.2506 -0.0819

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