GENERAL INFO

Title: 000210879
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H13N7
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: -656.992841699 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4454 0.0585 1.1228 1.2094

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.8297 -66.8927 -85.6739 -0.1347 -2.9846 -1.0056

JOB |

Energies

Energy Value Units
SCF Done: -656.992861427 Eh
Zero-point correction 0.222338 Eh
Thermal correction to Energy 0.234963 Eh
Thermal correction to Enthalpy 0.235908 Eh
Thermal correction to Gibbs Free Energy 0.183577 Eh
Sum of electronic and zero-point Energies -656.770524 Eh
Sum of electronic and thermal Energies -656.757898 Eh
Sum of electronic and thermal Enthalpies -656.756954 Eh
Sum of electronic and thermal Free Energies -656.809285 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4237 0.0027 -1.1327 1.2093

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0247 -66.8384 -85.5747 -0.0173 3.1997 -0.0116

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