GENERAL INFO

Title: 000284748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/179669
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H14N2O
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: -421.144537856 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3906 0.8440 -1.2370 1.5476

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9090 -57.3013 -58.7908 3.3358 -4.5380 2.3313

JOB |

Energies

Energy Value Units
SCF Done: -421.144526763 Eh
Zero-point correction 0.199083 Eh
Thermal correction to Energy 0.210397 Eh
Thermal correction to Enthalpy 0.211342 Eh
Thermal correction to Gibbs Free Energy 0.161685 Eh
Sum of electronic and zero-point Energies -420.945444 Eh
Sum of electronic and thermal Energies -420.934129 Eh
Sum of electronic and thermal Enthalpies -420.933185 Eh
Sum of electronic and thermal Free Energies -420.982842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3873 0.8816 -1.2115 1.5475

Quadrupole moment

XX YY ZZ XY XZ YZ
-48.9160 -57.6312 -58.6173 3.4392 -4.4949 2.4858

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