GENERAL INFO

Title: 000126828
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/76715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 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: -937.417789096 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3616 -2.4998 3.7220 5.0675

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.4582 -130.2836 -121.4033 -0.5929 -8.4187 8.6620

JOB |

Energies

Energy Value Units
SCF Done: -937.417804809 Eh
Zero-point correction 0.313694 Eh
Thermal correction to Energy 0.334407 Eh
Thermal correction to Enthalpy 0.335351 Eh
Thermal correction to Gibbs Free Energy 0.260897 Eh
Sum of electronic and zero-point Energies -937.104111 Eh
Sum of electronic and thermal Energies -937.083398 Eh
Sum of electronic and thermal Enthalpies -937.082454 Eh
Sum of electronic and thermal Free Energies -937.156907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2436 2.7312 3.6308 5.0672

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.0640 -131.3700 -120.8238 -0.6144 8.0571 -8.4597

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