GENERAL INFO

Title: 000003674
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1832
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 17 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: -1050.39595397 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4717 2.2290 -0.8655 4.2155

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.5334 -135.6915 -123.8145 6.8143 -3.1363 -6.0305

JOB |

Energies

Energy Value Units
SCF Done: -1050.39588720 Eh
Zero-point correction 0.310081 Eh
Thermal correction to Energy 0.331477 Eh
Thermal correction to Enthalpy 0.332422 Eh
Thermal correction to Gibbs Free Energy 0.259227 Eh
Sum of electronic and zero-point Energies -1050.085806 Eh
Sum of electronic and thermal Energies -1050.064410 Eh
Sum of electronic and thermal Enthalpies -1050.063466 Eh
Sum of electronic and thermal Free Energies -1050.136660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0255 -2.9311 -0.1486 4.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.5064 -129.1455 -131.9220 -4.2498 -0.9360 -7.6358

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