GENERAL INFO

Title: 000075347
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/49133
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 21 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -522.955206670 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5462 3.8844 -0.1578 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.6990 -79.2416 -76.2285 -20.8145 0.8355 0.1805

JOB |

Energies

Energy Value Units
SCF Done: -522.955205305 Eh
Zero-point correction 0.296084 Eh
Thermal correction to Energy 0.310995 Eh
Thermal correction to Enthalpy 0.311939 Eh
Thermal correction to Gibbs Free Energy 0.252388 Eh
Sum of electronic and zero-point Energies -522.659121 Eh
Sum of electronic and thermal Energies -522.644210 Eh
Sum of electronic and thermal Enthalpies -522.643266 Eh
Sum of electronic and thermal Free Energies -522.702817 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5684 -3.8842 0.0423 3.9258

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.3514 -79.6804 -76.2181 21.1241 -0.2449 -0.0152

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