GENERAL INFO

Title: 000202051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121438
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 20 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -615.069586764 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0329 3.1249 1.3495 3.9647

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.7678 -89.1943 -85.3009 -2.4147 -1.8211 -1.2977

JOB |

Energies

Energy Value Units
SCF Done: -615.069526440 Eh
Zero-point correction 0.300169 Eh
Thermal correction to Energy 0.314508 Eh
Thermal correction to Enthalpy 0.315452 Eh
Thermal correction to Gibbs Free Energy 0.256693 Eh
Sum of electronic and zero-point Energies -614.769358 Eh
Sum of electronic and thermal Energies -614.755018 Eh
Sum of electronic and thermal Enthalpies -614.754074 Eh
Sum of electronic and thermal Free Energies -614.812833 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0500 -2.7698 1.9607 3.9646

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.5209 -88.2835 -86.6748 -2.4370 1.5441 2.3605

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