GENERAL INFO

Title: 000193600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115908
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: -615.065559162 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3625 0.4286 0.8089 0.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8437 -87.6147 -88.4557 -1.6641 1.6298 -2.1479

JOB |

Energies

Energy Value Units
SCF Done: -615.065496185 Eh
Zero-point correction 0.298673 Eh
Thermal correction to Energy 0.313494 Eh
Thermal correction to Enthalpy 0.314438 Eh
Thermal correction to Gibbs Free Energy 0.256247 Eh
Sum of electronic and zero-point Energies -614.766823 Eh
Sum of electronic and thermal Energies -614.752002 Eh
Sum of electronic and thermal Enthalpies -614.751058 Eh
Sum of electronic and thermal Free Energies -614.809249 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3398 0.4830 0.7879 0.9846

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.7620 -87.9362 -88.2628 -1.5380 1.3637 -2.1355

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