GENERAL INFO

Title: 000073107
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44724
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 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: -534.371847450 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0187 4.0977 -0.2249 4.1040

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.1956 -67.8272 -75.2690 -0.0183 -2.0832 -0.4286

JOB |

Energies

Energy Value Units
SCF Done: -534.371823870 Eh
Zero-point correction 0.208060 Eh
Thermal correction to Energy 0.221485 Eh
Thermal correction to Enthalpy 0.222429 Eh
Thermal correction to Gibbs Free Energy 0.166148 Eh
Sum of electronic and zero-point Energies -534.163764 Eh
Sum of electronic and thermal Energies -534.150339 Eh
Sum of electronic and thermal Enthalpies -534.149395 Eh
Sum of electronic and thermal Free Energies -534.205676 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0041 4.1036 -0.0072 4.1036

Quadrupole moment

XX YY ZZ XY XZ YZ
-50.0561 -68.2659 -75.4327 0.0375 -0.9018 -0.0284

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