GENERAL INFO

Title: 000187276
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111757
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 16 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: -535.537755919 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4879 -4.4739 -0.9105 5.1994

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4541 -72.6896 -69.3931 -8.4158 7.0628 0.4060

JOB |

Energies

Energy Value Units
SCF Done: -535.537777390 Eh
Zero-point correction 0.230841 Eh
Thermal correction to Energy 0.244674 Eh
Thermal correction to Enthalpy 0.245618 Eh
Thermal correction to Gibbs Free Energy 0.189276 Eh
Sum of electronic and zero-point Energies -535.306936 Eh
Sum of electronic and thermal Energies -535.293104 Eh
Sum of electronic and thermal Enthalpies -535.292159 Eh
Sum of electronic and thermal Free Energies -535.348502 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8365 4.3537 -0.1773 5.1993

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.7711 -71.9532 -69.5763 -7.1954 -8.5618 -0.5430

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