GENERAL INFO

Title: 000004117
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1502
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: -558.566746151 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1282 -1.5193 1.2638 2.2756

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.0563 -70.2355 -84.0459 -2.5567 0.5911 -0.5286

JOB |

Energies

Energy Value Units
SCF Done: -558.566738006 Eh
Zero-point correction 0.257377 Eh
Thermal correction to Energy 0.271546 Eh
Thermal correction to Enthalpy 0.272490 Eh
Thermal correction to Gibbs Free Energy 0.215897 Eh
Sum of electronic and zero-point Energies -558.309361 Eh
Sum of electronic and thermal Energies -558.295192 Eh
Sum of electronic and thermal Enthalpies -558.294248 Eh
Sum of electronic and thermal Free Energies -558.350841 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0890 1.6952 1.0582 2.2758

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.9175 -70.3811 -84.0385 -2.7395 -0.3640 -1.3609

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