GENERAL INFO

Title: 000059736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37540
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 21 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: -675.148477920 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3955 1.5029 0.5486 2.8807

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4927 -94.2036 -96.9997 -2.1411 -2.5774 2.5937

JOB |

Energies

Energy Value Units
SCF Done: -675.148444252 Eh
Zero-point correction 0.322041 Eh
Thermal correction to Energy 0.338056 Eh
Thermal correction to Enthalpy 0.339001 Eh
Thermal correction to Gibbs Free Energy 0.277554 Eh
Sum of electronic and zero-point Energies -674.826404 Eh
Sum of electronic and thermal Energies -674.810388 Eh
Sum of electronic and thermal Enthalpies -674.809444 Eh
Sum of electronic and thermal Free Energies -674.870890 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3787 -1.5382 0.5239 2.8808

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.6278 -94.1493 -97.1590 -2.0310 2.3099 -2.4544

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