GENERAL INFO

Title: 000046430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31177
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: -421.208133859 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1884 0.0094 3.0574 3.0633

Quadrupole moment

XX YY ZZ XY XZ YZ
-49.7138 -55.5106 -59.0802 0.3236 -12.2376 0.1269

JOB |

Energies

Energy Value Units
SCF Done: -421.208154678 Eh
Zero-point correction 0.200364 Eh
Thermal correction to Energy 0.211570 Eh
Thermal correction to Enthalpy 0.212515 Eh
Thermal correction to Gibbs Free Energy 0.162923 Eh
Sum of electronic and zero-point Energies -421.007791 Eh
Sum of electronic and thermal Energies -420.996584 Eh
Sum of electronic and thermal Enthalpies -420.995640 Eh
Sum of electronic and thermal Free Energies -421.045231 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0374 1.1215 -2.8505 3.0634

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.5286 -55.7891 -60.0191 4.0892 -11.1363 1.2294

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