GENERAL INFO

Title: 000121357
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/92513
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -459.585943251 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3381 2.2570 3.2020 8.3183

Quadrupole moment

XX YY ZZ XY XZ YZ
-42.6118 -49.0972 -53.8033 -12.9997 -6.2628 -0.8549

JOB |

Energies

Energy Value Units
SCF Done: -459.585971237 Eh
Zero-point correction 0.219125 Eh
Thermal correction to Energy 0.231143 Eh
Thermal correction to Enthalpy 0.232087 Eh
Thermal correction to Gibbs Free Energy 0.181858 Eh
Sum of electronic and zero-point Energies -459.366847 Eh
Sum of electronic and thermal Energies -459.354828 Eh
Sum of electronic and thermal Enthalpies -459.353884 Eh
Sum of electronic and thermal Free Energies -459.404113 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2890 2.8290 -2.8461 7.4602

Quadrupole moment

XX YY ZZ XY XZ YZ
-43.1909 -52.2229 -52.9159 14.4582 -4.3444 1.6808

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