GENERAL INFO

Title: 000155291
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96167
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 N 3 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: -1198.03712306 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.8948 -5.0585 2.4369 8.1410

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.4398 -147.5405 -143.3659 12.2457 3.5351 -1.9239

JOB |

Energies

Energy Value Units
SCF Done: -1198.03710319 Eh
Zero-point correction 0.340117 Eh
Thermal correction to Energy 0.365935 Eh
Thermal correction to Enthalpy 0.366879 Eh
Thermal correction to Gibbs Free Energy 0.281625 Eh
Sum of electronic and zero-point Energies -1197.696986 Eh
Sum of electronic and thermal Energies -1197.671168 Eh
Sum of electronic and thermal Enthalpies -1197.670224 Eh
Sum of electronic and thermal Free Energies -1197.755479 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9363 5.2331 1.9128 8.1415

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1892 -148.2955 -143.9831 12.4388 -3.8478 2.1937

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