GENERAL INFO

Title: 000115905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93693
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 23 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: -653.739960397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
12.4191 -0.2723 -0.7297 12.4435

Quadrupole moment

XX YY ZZ XY XZ YZ
-0.0717 -77.7462 -80.8334 4.5024 -1.4062 -2.6126

JOB |

Energies

Energy Value Units
SCF Done: -653.740024059 Eh
Zero-point correction 0.331467 Eh
Thermal correction to Energy 0.348261 Eh
Thermal correction to Enthalpy 0.349205 Eh
Thermal correction to Gibbs Free Energy 0.286962 Eh
Sum of electronic and zero-point Energies -653.408557 Eh
Sum of electronic and thermal Energies -653.391763 Eh
Sum of electronic and thermal Enthalpies -653.390819 Eh
Sum of electronic and thermal Free Energies -653.453062 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8222 1.0884 -1.3504 11.9487

Quadrupole moment

XX YY ZZ XY XZ YZ
-3.9399 -75.1335 -82.0896 10.5860 -2.2817 -1.0661

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