GENERAL INFO

Title: 000221551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H18N4
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: -609.954622221 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2337 7.1866 0.3864 7.3020

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.9296 -101.5537 -87.1101 -0.3697 -9.4663 -2.4111

JOB |

Energies

Energy Value Units
SCF Done: -609.954592129 Eh
Zero-point correction 0.270600 Eh
Thermal correction to Energy 0.287764 Eh
Thermal correction to Enthalpy 0.288708 Eh
Thermal correction to Gibbs Free Energy 0.222477 Eh
Sum of electronic and zero-point Energies -609.683992 Eh
Sum of electronic and thermal Energies -609.666829 Eh
Sum of electronic and thermal Enthalpies -609.665884 Eh
Sum of electronic and thermal Free Energies -609.732115 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3262 -7.1797 0.1005 7.3019

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6772 -103.1477 -86.2351 -0.7232 8.1871 1.6420

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