GENERAL INFO

Title: 000002551
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/178
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 15 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.730434951 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4137 -2.3390 -0.0312 8.7328

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.5104 -54.6477 -54.1498 -12.1836 0.1774 -0.0542

JOB |

Energies

Energy Value Units
SCF Done: -496.730436008 Eh
Zero-point correction 0.219186 Eh
Thermal correction to Energy 0.231693 Eh
Thermal correction to Enthalpy 0.232637 Eh
Thermal correction to Gibbs Free Energy 0.178958 Eh
Sum of electronic and zero-point Energies -496.511250 Eh
Sum of electronic and thermal Energies -496.498743 Eh
Sum of electronic and thermal Enthalpies -496.497799 Eh
Sum of electronic and thermal Free Energies -496.551478 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.9776 -2.5940 -0.0004 8.3888

Quadrupole moment

XX YY ZZ XY XZ YZ
-13.8460 -55.5377 -54.1506 10.9241 0.0001 -0.0037

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