GENERAL INFO

Title: 000150434
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99954
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -974.631219564 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
16.0463 1.2805 -1.1984 16.1419

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.6621 -80.7382 -114.9952 30.4968 -4.8839 3.5509

JOB |

Energies

Energy Value Units
SCF Done: -974.631210317 Eh
Zero-point correction 0.311967 Eh
Thermal correction to Energy 0.331855 Eh
Thermal correction to Enthalpy 0.332799 Eh
Thermal correction to Gibbs Free Energy 0.263550 Eh
Sum of electronic and zero-point Energies -974.319243 Eh
Sum of electronic and thermal Energies -974.299355 Eh
Sum of electronic and thermal Enthalpies -974.298411 Eh
Sum of electronic and thermal Free Energies -974.367660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
15.4359 3.0913 0.5299 15.7513

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.0737 -95.3654 -115.5488 -26.5235 3.4398 2.7226

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