GENERAL INFO

Title: 000036213
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23950
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: -821.598940053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4789 0.0082 -0.0772 1.4809

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4740 -84.2388 -101.9625 -11.1120 -1.8845 2.8912

JOB |

Energies

Energy Value Units
SCF Done: -821.598966545 Eh
Zero-point correction 0.243340 Eh
Thermal correction to Energy 0.261676 Eh
Thermal correction to Enthalpy 0.262620 Eh
Thermal correction to Gibbs Free Energy 0.196130 Eh
Sum of electronic and zero-point Energies -821.355626 Eh
Sum of electronic and thermal Energies -821.337291 Eh
Sum of electronic and thermal Enthalpies -821.336347 Eh
Sum of electronic and thermal Free Energies -821.402837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4615 -0.0859 0.2206 1.4806

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.7187 -85.3933 -102.2015 11.5727 0.6588 -0.8091

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