GENERAL INFO

Title: 000154151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97878
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: -421.221560043 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6746 0.9736 -2.4262 3.7400

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0956 -59.8180 -54.6839 -1.3889 -1.9779 1.7521

JOB |

Energies

Energy Value Units
SCF Done: -421.221562005 Eh
Zero-point correction 0.201124 Eh
Thermal correction to Energy 0.212854 Eh
Thermal correction to Enthalpy 0.213798 Eh
Thermal correction to Gibbs Free Energy 0.160608 Eh
Sum of electronic and zero-point Energies -421.020438 Eh
Sum of electronic and thermal Energies -421.008708 Eh
Sum of electronic and thermal Enthalpies -421.007764 Eh
Sum of electronic and thermal Free Energies -421.060954 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6806 -0.9554 2.4272 3.7402

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2063 -59.9337 -54.7613 1.3591 2.2287 1.6295

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