GENERAL INFO

Title: 000036217
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23934
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 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: -782.338845286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3284 0.6070 0.1138 1.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.5966 -80.6122 -95.1027 10.4445 3.5765 3.8220

JOB |

Energies

Energy Value Units
SCF Done: -782.338858821 Eh
Zero-point correction 0.216395 Eh
Thermal correction to Energy 0.232863 Eh
Thermal correction to Enthalpy 0.233807 Eh
Thermal correction to Gibbs Free Energy 0.171587 Eh
Sum of electronic and zero-point Energies -782.122464 Eh
Sum of electronic and thermal Energies -782.105996 Eh
Sum of electronic and thermal Enthalpies -782.105052 Eh
Sum of electronic and thermal Free Energies -782.167272 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3051 -0.6453 0.1623 1.4649

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.7317 -80.4975 -96.0391 11.1096 0.2994 -0.4788

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