GENERAL INFO

Title: 000154662
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97526
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 22 N 2 O 3
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: -880.638603311 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0605 5.5197 -0.5806 5.9203

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.2988 -127.3303 -113.1210 -10.0197 -1.0964 5.4812

JOB |

Energies

Energy Value Units
SCF Done: -880.638654856 Eh
Zero-point correction 0.343299 Eh
Thermal correction to Energy 0.363737 Eh
Thermal correction to Enthalpy 0.364682 Eh
Thermal correction to Gibbs Free Energy 0.289382 Eh
Sum of electronic and zero-point Energies -880.295356 Eh
Sum of electronic and thermal Energies -880.274918 Eh
Sum of electronic and thermal Enthalpies -880.273973 Eh
Sum of electronic and thermal Free Energies -880.349273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9213 5.5743 -0.5351 5.9204

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.6707 -126.5111 -112.9349 -9.5162 -1.0552 5.0612

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