GENERAL INFO

Title: 000145286
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79453
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 17 N 3
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: -516.692763453 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1517 3.4858 -0.0222 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2644 -73.7613 -74.5555 0.6428 1.3029 -0.2138

JOB |

Energies

Energy Value Units
SCF Done: -516.692743831 Eh
Zero-point correction 0.255786 Eh
Thermal correction to Energy 0.267888 Eh
Thermal correction to Enthalpy 0.268832 Eh
Thermal correction to Gibbs Free Energy 0.216773 Eh
Sum of electronic and zero-point Energies -516.436958 Eh
Sum of electronic and thermal Energies -516.424856 Eh
Sum of electronic and thermal Enthalpies -516.423911 Eh
Sum of electronic and thermal Free Energies -516.475971 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2881 3.4772 -0.0157 3.4891

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.3802 -73.7233 -74.4907 -0.8337 1.5161 0.0997

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