GENERAL INFO

Title: 000059293
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/37788
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 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: -751.455479666 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3548 -1.1532 -0.9876 1.5592

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.8143 -96.2182 -106.8291 -7.4071 -1.5165 -1.0129

JOB |

Energies

Energy Value Units
SCF Done: -751.455451235 Eh
Zero-point correction 0.342459 Eh
Thermal correction to Energy 0.361775 Eh
Thermal correction to Enthalpy 0.362719 Eh
Thermal correction to Gibbs Free Energy 0.294857 Eh
Sum of electronic and zero-point Energies -751.112992 Eh
Sum of electronic and thermal Energies -751.093676 Eh
Sum of electronic and thermal Enthalpies -751.092732 Eh
Sum of electronic and thermal Free Energies -751.160595 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2583 -1.2281 0.9257 1.5595

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.5209 -94.2046 -106.9704 8.0004 -0.6967 1.7254

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