GENERAL INFO

Title: 000078235
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/53261
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 21 N 3 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: -631.262173023 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0238 3.1085 0.8311 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.2283 -83.6046 -80.2837 0.0827 2.4796 -1.9553

JOB |

Energies

Energy Value Units
SCF Done: -631.262164480 Eh
Zero-point correction 0.299360 Eh
Thermal correction to Energy 0.316992 Eh
Thermal correction to Enthalpy 0.317936 Eh
Thermal correction to Gibbs Free Energy 0.250770 Eh
Sum of electronic and zero-point Energies -630.962804 Eh
Sum of electronic and thermal Energies -630.945172 Eh
Sum of electronic and thermal Enthalpies -630.944228 Eh
Sum of electronic and thermal Free Energies -631.011395 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0183 3.0882 0.9035 3.2178

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1982 -83.5727 -80.4261 0.0111 2.4303 -2.0727

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