GENERAL INFO

Title: 000091892
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58765
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: -558.578165793 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2254 2.6370 0.5541 2.7040

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4226 -75.1650 -82.5079 -2.2004 1.6328 -1.9537

JOB |

Energies

Energy Value Units
SCF Done: -558.578194083 Eh
Zero-point correction 0.256780 Eh
Thermal correction to Energy 0.270859 Eh
Thermal correction to Enthalpy 0.271803 Eh
Thermal correction to Gibbs Free Energy 0.216414 Eh
Sum of electronic and zero-point Energies -558.321414 Eh
Sum of electronic and thermal Energies -558.307335 Eh
Sum of electronic and thermal Enthalpies -558.306391 Eh
Sum of electronic and thermal Free Energies -558.361780 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2539 -2.6030 0.6873 2.7042

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.3517 -75.3250 -82.7406 -2.4098 -1.5527 1.7284

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