GENERAL INFO

Title: 000125518
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65955
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 8 H 17 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -573.969142706 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.0216 -0.8225 -0.2563 12.0524

Quadrupole moment

XX YY ZZ XY XZ YZ
-45.8155 -59.6348 -64.2637 -8.3903 -2.0599 0.4625

JOB |

Energies

Energy Value Units
SCF Done: -573.969102244 Eh
Zero-point correction 0.251933 Eh
Thermal correction to Energy 0.265722 Eh
Thermal correction to Enthalpy 0.266666 Eh
Thermal correction to Gibbs Free Energy 0.211857 Eh
Sum of electronic and zero-point Energies -573.717169 Eh
Sum of electronic and thermal Energies -573.703381 Eh
Sum of electronic and thermal Enthalpies -573.702436 Eh
Sum of electronic and thermal Free Energies -573.757246 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-11.5445 0.7334 0.0989 11.5682

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.9233 -59.9052 -64.2676 9.1753 0.3947 -0.5812

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