GENERAL INFO

Title: 000146132
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78860
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 17 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: -633.702016130 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4524 -2.8109 -1.4407 3.4765

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4511 -81.5850 -84.1536 -6.7974 1.1339 2.2493

JOB |

Energies

Energy Value Units
SCF Done: -633.702039309 Eh
Zero-point correction 0.264308 Eh
Thermal correction to Energy 0.277836 Eh
Thermal correction to Enthalpy 0.278780 Eh
Thermal correction to Gibbs Free Energy 0.225436 Eh
Sum of electronic and zero-point Energies -633.437732 Eh
Sum of electronic and thermal Energies -633.424204 Eh
Sum of electronic and thermal Enthalpies -633.423259 Eh
Sum of electronic and thermal Free Energies -633.476603 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3575 -2.8644 -1.4280 3.4766

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6393 -81.2340 -84.2904 -6.9721 1.1107 2.2469

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