GENERAL INFO

Title: 000046466
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31163
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -840.166554992 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.6143 -2.4542 1.6723 7.2504

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6097 -102.5926 -105.2666 8.1601 -4.5007 -1.1575

JOB |

Energies

Energy Value Units
SCF Done: -840.166557870 Eh
Zero-point correction 0.293404 Eh
Thermal correction to Energy 0.311291 Eh
Thermal correction to Enthalpy 0.312235 Eh
Thermal correction to Gibbs Free Energy 0.247670 Eh
Sum of electronic and zero-point Energies -839.873154 Eh
Sum of electronic and thermal Energies -839.855267 Eh
Sum of electronic and thermal Enthalpies -839.854323 Eh
Sum of electronic and thermal Free Energies -839.918888 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5460 2.6647 1.6192 7.2507

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1642 -103.2508 -105.4751 9.1409 4.9753 0.8004

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