GENERAL INFO

Title: 000121256
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92561
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: -681.418813709 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3433 0.0006 0.0001 0.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.7537 -78.5266 -92.9886 0.0019 0.0069 4.5840

JOB |

Energies

Energy Value Units
SCF Done: -681.418814068 Eh
Zero-point correction 0.280619 Eh
Thermal correction to Energy 0.297357 Eh
Thermal correction to Enthalpy 0.298301 Eh
Thermal correction to Gibbs Free Energy 0.235337 Eh
Sum of electronic and zero-point Energies -681.138196 Eh
Sum of electronic and thermal Energies -681.121457 Eh
Sum of electronic and thermal Enthalpies -681.120513 Eh
Sum of electronic and thermal Free Energies -681.183478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3433 0.0001 0.0000 0.3433

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.8240 -78.5518 -92.9633 -0.0015 0.0034 -4.6236

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