GENERAL INFO

Title: 000052089
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34154
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 21 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: -976.592909055 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2998 2.0993 -3.7635 4.5012

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.3573 -114.3263 -124.7649 7.8817 2.4170 8.1020

JOB |

Energies

Energy Value Units
SCF Done: -976.592866340 Eh
Zero-point correction 0.338464 Eh
Thermal correction to Energy 0.361958 Eh
Thermal correction to Enthalpy 0.362902 Eh
Thermal correction to Gibbs Free Energy 0.283580 Eh
Sum of electronic and zero-point Energies -976.254402 Eh
Sum of electronic and thermal Energies -976.230908 Eh
Sum of electronic and thermal Enthalpies -976.229964 Eh
Sum of electronic and thermal Free Energies -976.309286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1878 -1.6424 4.0184 4.5006

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3637 -113.5834 -128.0334 -6.7689 -4.9534 6.8018

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