GENERAL INFO

Title: 000075548
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48979
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: -421.199921077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7376 1.9326 -1.3855 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9473 -56.2320 -57.6974 1.1717 -0.9003 2.6042

JOB |

Energies

Energy Value Units
SCF Done: -421.199940445 Eh
Zero-point correction 0.200921 Eh
Thermal correction to Energy 0.212654 Eh
Thermal correction to Enthalpy 0.213598 Eh
Thermal correction to Gibbs Free Energy 0.162229 Eh
Sum of electronic and zero-point Energies -420.999019 Eh
Sum of electronic and thermal Energies -420.987287 Eh
Sum of electronic and thermal Enthalpies -420.986343 Eh
Sum of electronic and thermal Free Energies -421.037711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6854 -2.3788 -0.2647 2.4897

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.9075 -59.2937 -55.0758 1.5768 0.0321 -1.6645

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