GENERAL INFO

Title: 000199241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118938
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -558.502740798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8088 -2.4730 0.0693 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.3702 -82.5734 -76.8461 -12.0122 1.6384 2.4473

JOB |

Energies

Energy Value Units
SCF Done: -558.502697519 Eh
Zero-point correction 0.255176 Eh
Thermal correction to Energy 0.268968 Eh
Thermal correction to Enthalpy 0.269912 Eh
Thermal correction to Gibbs Free Energy 0.213501 Eh
Sum of electronic and zero-point Energies -558.247521 Eh
Sum of electronic and thermal Energies -558.233730 Eh
Sum of electronic and thermal Enthalpies -558.232785 Eh
Sum of electronic and thermal Free Energies -558.289197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8484 2.4360 0.2045 3.0647

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0521 -83.1056 -76.3898 12.5671 -0.0984 1.6206

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