GENERAL INFO

Title: 000144404
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/77240
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -839.121227079 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7654 -1.9903 1.1590 2.4271

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.4762 -112.2839 -102.2299 -10.7281 -4.0736 -0.7520

JOB |

Energies

Energy Value Units
SCF Done: -839.121213282 Eh
Zero-point correction 0.273603 Eh
Thermal correction to Energy 0.290824 Eh
Thermal correction to Enthalpy 0.291768 Eh
Thermal correction to Gibbs Free Energy 0.226695 Eh
Sum of electronic and zero-point Energies -838.847610 Eh
Sum of electronic and thermal Energies -838.830389 Eh
Sum of electronic and thermal Enthalpies -838.829445 Eh
Sum of electronic and thermal Free Energies -838.894518 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0671 -1.6614 -1.7678 2.4269

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2194 -116.5909 -102.5089 -0.3602 -2.1640 -2.5072

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