GENERAL INFO

Title: 000133251
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68458
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -800.959967587 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9691 1.7311 0.0841 1.9857

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.7994 -88.4401 -101.2887 7.3410 -0.4771 -3.8951

JOB |

Energies

Energy Value Units
SCF Done: -800.959931433 Eh
Zero-point correction 0.265045 Eh
Thermal correction to Energy 0.282446 Eh
Thermal correction to Enthalpy 0.283390 Eh
Thermal correction to Gibbs Free Energy 0.219261 Eh
Sum of electronic and zero-point Energies -800.694886 Eh
Sum of electronic and thermal Energies -800.677486 Eh
Sum of electronic and thermal Enthalpies -800.676541 Eh
Sum of electronic and thermal Free Energies -800.740670 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8886 -1.7720 -0.1118 1.9855

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5797 -87.4563 -101.4103 -7.3246 0.1978 -3.6689

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