GENERAL INFO

Title: 000096359
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64379
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 19 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: -634.914276663 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6588 1.5020 -2.3279 6.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.4449 -85.1678 -86.5720 -7.9576 10.4123 2.4415

JOB |

Energies

Energy Value Units
SCF Done: -634.914271742 Eh
Zero-point correction 0.281001 Eh
Thermal correction to Energy 0.298452 Eh
Thermal correction to Enthalpy 0.299396 Eh
Thermal correction to Gibbs Free Energy 0.231608 Eh
Sum of electronic and zero-point Energies -634.633271 Eh
Sum of electronic and thermal Energies -634.615820 Eh
Sum of electronic and thermal Enthalpies -634.614876 Eh
Sum of electronic and thermal Free Energies -634.682664 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6305 1.4483 -2.4286 6.3006

Quadrupole moment

XX YY ZZ XY XZ YZ
-122.8782 -85.2048 -86.9130 -8.3588 11.5190 2.6080

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