GENERAL INFO

Title: 000185407
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111105
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 14 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -496.276968299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0184 3.5008 -1.0218 5.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.4658 -61.4742 -65.5864 2.3026 -17.0641 0.5561

JOB |

Energies

Energy Value Units
SCF Done: -496.276961933 Eh
Zero-point correction 0.202985 Eh
Thermal correction to Energy 0.215794 Eh
Thermal correction to Enthalpy 0.216739 Eh
Thermal correction to Gibbs Free Energy 0.162059 Eh
Sum of electronic and zero-point Energies -496.073977 Eh
Sum of electronic and thermal Energies -496.061168 Eh
Sum of electronic and thermal Enthalpies -496.060223 Eh
Sum of electronic and thermal Free Energies -496.114903 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1523 1.5774 3.1174 5.4266

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8562 -61.4618 -62.8081 15.1242 -2.0404 -0.1066

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