GENERAL INFO

Title: 000101557
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82600
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 19 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: -672.968989878 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5582 -0.2816 -0.8826 1.8128

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.6157 -79.6440 -96.2513 4.6314 -6.7830 -2.3620

JOB |

Energies

Energy Value Units
SCF Done: -672.969016401 Eh
Zero-point correction 0.289145 Eh
Thermal correction to Energy 0.305227 Eh
Thermal correction to Enthalpy 0.306171 Eh
Thermal correction to Gibbs Free Energy 0.244317 Eh
Sum of electronic and zero-point Energies -672.679871 Eh
Sum of electronic and thermal Energies -672.663790 Eh
Sum of electronic and thermal Enthalpies -672.662846 Eh
Sum of electronic and thermal Free Energies -672.724699 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5295 0.3284 -0.9153 1.8125

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0264 -79.9330 -96.0041 4.8377 6.9224 2.1088

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