GENERAL INFO

Title: 000078042
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/55566
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 16 N 10
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: -937.059495866 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 0.0204 0.0003 0.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6974 -90.8028 -120.9921 -0.0240 10.7361 0.0129

JOB |

Energies

Energy Value Units
SCF Done: -937.059497240 Eh
Zero-point correction 0.286898 Eh
Thermal correction to Energy 0.306287 Eh
Thermal correction to Enthalpy 0.307231 Eh
Thermal correction to Gibbs Free Energy 0.234673 Eh
Sum of electronic and zero-point Energies -936.772599 Eh
Sum of electronic and thermal Energies -936.753210 Eh
Sum of electronic and thermal Enthalpies -936.752266 Eh
Sum of electronic and thermal Free Energies -936.824824 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 0.0204 -0.0003 0.0204

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.5867 -90.8027 -121.1026 0.0031 10.5051 -0.0049

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