GENERAL INFO

Title: 000058402
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35382
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 N 5
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: -667.710472137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0037 -3.4174 -0.0004 3.4174

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.8592 -84.7867 -96.8520 -0.0059 -3.1055 0.0029

JOB |

Energies

Energy Value Units
SCF Done: -667.710465559 Eh
Zero-point correction 0.334014 Eh
Thermal correction to Energy 0.353077 Eh
Thermal correction to Enthalpy 0.354021 Eh
Thermal correction to Gibbs Free Energy 0.285396 Eh
Sum of electronic and zero-point Energies -667.376451 Eh
Sum of electronic and thermal Energies -667.357389 Eh
Sum of electronic and thermal Enthalpies -667.356444 Eh
Sum of electronic and thermal Free Energies -667.425070 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4175 -0.0053 0.0005 3.4175

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2962 -77.9465 -96.7646 -0.0083 -0.0059 3.3608

Report data Creative Commons License
This HTML file Creative Commons License