GENERAL INFO

Title: 000115440
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/89980
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 11 H 18 N 2 O 3
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: -764.161860107 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8464 5.0324 -2.5103 5.9191

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0066 -100.8154 -98.3812 12.2483 -4.8252 3.8491

JOB |

Energies

Energy Value Units
SCF Done: -764.161811346 Eh
Zero-point correction 0.283931 Eh
Thermal correction to Energy 0.300291 Eh
Thermal correction to Enthalpy 0.301236 Eh
Thermal correction to Gibbs Free Energy 0.238187 Eh
Sum of electronic and zero-point Energies -763.877881 Eh
Sum of electronic and thermal Energies -763.861520 Eh
Sum of electronic and thermal Enthalpies -763.860576 Eh
Sum of electronic and thermal Free Energies -763.923624 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8682 5.1383 2.2674 5.9189

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1195 -101.3293 -98.1776 -12.6100 -3.6729 -4.1418

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