GENERAL INFO

Title: 000027784
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 18 N 6
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: -681.425768915 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0109 0.7381 -0.0131 0.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4130 -77.6425 -94.5189 0.0138 0.0109 0.0321

JOB |

Energies

Energy Value Units
SCF Done: -681.425766037 Eh
Zero-point correction 0.279639 Eh
Thermal correction to Energy 0.296407 Eh
Thermal correction to Enthalpy 0.297351 Eh
Thermal correction to Gibbs Free Energy 0.235277 Eh
Sum of electronic and zero-point Energies -681.146127 Eh
Sum of electronic and thermal Energies -681.129359 Eh
Sum of electronic and thermal Enthalpies -681.128415 Eh
Sum of electronic and thermal Free Energies -681.190489 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0026 -0.7380 0.0143 0.7382

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4238 -77.8158 -94.5092 0.0014 -0.3970 0.0073

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