GENERAL INFO

Title: 000035806
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24224
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 14 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: -821.601095796 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7972 0.6578 -0.7161 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-46.4130 -92.4915 -99.5666 -14.1890 -10.2538 8.5882

JOB |

Energies

Energy Value Units
SCF Done: -821.601073603 Eh
Zero-point correction 0.244303 Eh
Thermal correction to Energy 0.262261 Eh
Thermal correction to Enthalpy 0.263205 Eh
Thermal correction to Gibbs Free Energy 0.198155 Eh
Sum of electronic and zero-point Energies -821.356770 Eh
Sum of electronic and thermal Energies -821.338813 Eh
Sum of electronic and thermal Enthalpies -821.337869 Eh
Sum of electronic and thermal Free Energies -821.402918 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7914 0.5436 -0.8403 4.8948

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.1178 -88.6859 -104.5790 -14.4110 -3.6750 3.2084

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