GENERAL INFO

Title: 000142949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75990
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 N 2 O 1
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: -460.476719060 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1185 3.9963 1.8286 4.3964

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.6778 -65.4772 -62.5871 -7.4945 0.4392 -0.6854

JOB |

Energies

Energy Value Units
SCF Done: -460.476697285 Eh
Zero-point correction 0.228279 Eh
Thermal correction to Energy 0.241500 Eh
Thermal correction to Enthalpy 0.242444 Eh
Thermal correction to Gibbs Free Energy 0.186749 Eh
Sum of electronic and zero-point Energies -460.248418 Eh
Sum of electronic and thermal Energies -460.235197 Eh
Sum of electronic and thermal Enthalpies -460.234253 Eh
Sum of electronic and thermal Free Energies -460.289948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1064 4.1084 1.5612 4.3963

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.7158 -66.0445 -62.4946 -7.5501 0.9570 -0.6662

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