GENERAL INFO

Title: 000058406
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 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: -628.500065099 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6967 1.1909 0.3071 1.4135

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0011 -68.8495 -88.4534 -6.4061 1.8366 8.4116

JOB |

Energies

Energy Value Units
SCF Done: -628.500090897 Eh
Zero-point correction 0.305935 Eh
Thermal correction to Energy 0.323681 Eh
Thermal correction to Enthalpy 0.324625 Eh
Thermal correction to Gibbs Free Energy 0.258431 Eh
Sum of electronic and zero-point Energies -628.194156 Eh
Sum of electronic and thermal Energies -628.176410 Eh
Sum of electronic and thermal Enthalpies -628.175466 Eh
Sum of electronic and thermal Free Energies -628.241660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6553 1.2415 0.1633 1.4133

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3146 -66.8533 -90.0384 -5.6986 2.7023 5.9779

Report data Creative Commons License
This HTML file Creative Commons License