GENERAL INFO

Title: 000111039
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88683
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 25 N 1 O 4
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: -902.995745084 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0704 2.5282 -5.3925 6.7007

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7153 -111.0760 -122.1851 -4.2015 1.3956 4.9557

JOB |

Energies

Energy Value Units
SCF Done: -902.995726566 Eh
Zero-point correction 0.375172 Eh
Thermal correction to Energy 0.396344 Eh
Thermal correction to Enthalpy 0.397288 Eh
Thermal correction to Gibbs Free Energy 0.325182 Eh
Sum of electronic and zero-point Energies -902.620555 Eh
Sum of electronic and thermal Energies -902.599382 Eh
Sum of electronic and thermal Enthalpies -902.598438 Eh
Sum of electronic and thermal Free Energies -902.670545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3711 3.1971 4.8283 6.7006

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.8779 -113.1953 -120.5368 3.5401 -0.4301 -6.6581

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