GENERAL INFO

Title: 000199280
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/118947
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 1 O 5
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: -1088.66701983 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4603 0.8606 -2.5089 2.6921

Quadrupole moment

XX YY ZZ XY XZ YZ
-106.1956 -134.2390 -120.1329 5.3740 17.4505 4.6591

JOB |

Energies

Energy Value Units
SCF Done: -1088.66703145 Eh
Zero-point correction 0.329985 Eh
Thermal correction to Energy 0.353301 Eh
Thermal correction to Enthalpy 0.354245 Eh
Thermal correction to Gibbs Free Energy 0.275834 Eh
Sum of electronic and zero-point Energies -1088.337047 Eh
Sum of electronic and thermal Energies -1088.313730 Eh
Sum of electronic and thermal Enthalpies -1088.312786 Eh
Sum of electronic and thermal Free Energies -1088.391197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4648 2.3878 1.1533 2.6922

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3865 -119.6342 -135.9556 -18.1780 1.4939 -2.3383

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