GENERAL INFO

Title: 000107106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/86190
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 21 N 1 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: -559.967484134 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8084 1.9355 -1.7352 2.7223

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.2459 -72.1145 -80.2809 -7.4178 10.7000 3.0394

JOB |

Energies

Energy Value Units
SCF Done: -559.967391063 Eh
Zero-point correction 0.292166 Eh
Thermal correction to Energy 0.307718 Eh
Thermal correction to Enthalpy 0.308662 Eh
Thermal correction to Gibbs Free Energy 0.248432 Eh
Sum of electronic and zero-point Energies -559.675226 Eh
Sum of electronic and thermal Energies -559.659673 Eh
Sum of electronic and thermal Enthalpies -559.658729 Eh
Sum of electronic and thermal Free Energies -559.718959 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6915 -0.0897 2.6320 2.7229

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.1680 -73.3215 -80.3289 -2.3532 -12.6123 -4.0316

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