GENERAL INFO

Title: 000148346
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80296
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: -421.144178172 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1084 -0.5805 2.4858 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.5861 -53.7213 -56.3224 -1.2054 -5.5028 -2.0640

JOB |

Energies

Energy Value Units
SCF Done: -421.144165433 Eh
Zero-point correction 0.198255 Eh
Thermal correction to Energy 0.209971 Eh
Thermal correction to Enthalpy 0.210916 Eh
Thermal correction to Gibbs Free Energy 0.160187 Eh
Sum of electronic and zero-point Energies -420.945910 Eh
Sum of electronic and thermal Energies -420.934194 Eh
Sum of electronic and thermal Enthalpies -420.933250 Eh
Sum of electronic and thermal Free Energies -420.983978 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.9256 -1.0317 2.6306 4.8368

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7977 -53.8201 -56.5627 0.5198 -6.1304 -1.2498

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