GENERAL INFO

Title: 000192627
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114541
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -975.525234641 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8395 0.3012 1.4460 1.6989

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0914 -108.7827 -127.2173 18.2154 -8.9268 -5.4892

JOB |

Energies

Energy Value Units
SCF Done: -975.525237954 Eh
Zero-point correction 0.318220 Eh
Thermal correction to Energy 0.340416 Eh
Thermal correction to Enthalpy 0.341360 Eh
Thermal correction to Gibbs Free Energy 0.265739 Eh
Sum of electronic and zero-point Energies -975.207018 Eh
Sum of electronic and thermal Energies -975.184822 Eh
Sum of electronic and thermal Enthalpies -975.183878 Eh
Sum of electronic and thermal Free Energies -975.259499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9218 0.0136 -1.4265 1.6985

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.0357 -104.8779 -129.1924 -16.6190 -6.8252 2.0903

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