GENERAL INFO

Title: 000125379
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76822
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: -558.583269090 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8434 1.2883 -0.5986 1.6521

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.0051 -74.3449 -82.5490 -6.1064 -11.2575 1.1520

JOB |

Energies

Energy Value Units
SCF Done: -558.583293157 Eh
Zero-point correction 0.257531 Eh
Thermal correction to Energy 0.271782 Eh
Thermal correction to Enthalpy 0.272727 Eh
Thermal correction to Gibbs Free Energy 0.215735 Eh
Sum of electronic and zero-point Energies -558.325762 Eh
Sum of electronic and thermal Energies -558.311511 Eh
Sum of electronic and thermal Enthalpies -558.310567 Eh
Sum of electronic and thermal Free Energies -558.367558 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7946 -1.1990 -0.8133 1.6524

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1495 -74.0433 -83.4799 -7.6855 9.6765 0.4223

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