GENERAL INFO

Title: 000095238
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61134
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: -421.205136037 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6144 3.5518 0.6387 3.6607

Quadrupole moment

XX YY ZZ XY XZ YZ
-52.5415 -57.0775 -57.1182 9.9138 -1.4603 0.4121

JOB |

Energies

Energy Value Units
SCF Done: -421.205132756 Eh
Zero-point correction 0.199879 Eh
Thermal correction to Energy 0.211556 Eh
Thermal correction to Enthalpy 0.212500 Eh
Thermal correction to Gibbs Free Energy 0.160704 Eh
Sum of electronic and zero-point Energies -421.005254 Eh
Sum of electronic and thermal Energies -420.993577 Eh
Sum of electronic and thermal Enthalpies -420.992633 Eh
Sum of electronic and thermal Free Energies -421.044428 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5214 -3.6164 0.2263 3.6608

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.7635 -57.2644 -57.7053 -9.2397 3.4280 1.1045

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