GENERAL INFO

Title: 000056290
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/36562
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 17 N 4
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -456.998265053 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0074 -2.3819 0.0562 5.5453

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.6509 -49.8045 -58.6880 -3.0605 0.1124 -0.1921

JOB |

Energies

Energy Value Units
SCF Done: -456.998264424 Eh
Zero-point correction 0.242196 Eh
Thermal correction to Energy 0.254063 Eh
Thermal correction to Enthalpy 0.255007 Eh
Thermal correction to Gibbs Free Energy 0.205042 Eh
Sum of electronic and zero-point Energies -456.756069 Eh
Sum of electronic and thermal Energies -456.744201 Eh
Sum of electronic and thermal Enthalpies -456.743257 Eh
Sum of electronic and thermal Free Energies -456.793223 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7378 2.0618 0.0099 5.1670

Quadrupole moment

XX YY ZZ XY XZ YZ
-4.2779 -50.0174 -58.6920 -3.8075 -0.0318 -0.0108

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