GENERAL INFO

Title: 000151962
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99088
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: -840.231137819 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0837 -0.9065 -0.8397 2.4225

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7739 -99.9145 -109.2236 -5.9397 -7.7365 -0.5072

JOB |

Energies

Energy Value Units
SCF Done: -840.231128386 Eh
Zero-point correction 0.291267 Eh
Thermal correction to Energy 0.309309 Eh
Thermal correction to Enthalpy 0.310253 Eh
Thermal correction to Gibbs Free Energy 0.243887 Eh
Sum of electronic and zero-point Energies -839.939861 Eh
Sum of electronic and thermal Energies -839.921820 Eh
Sum of electronic and thermal Enthalpies -839.920875 Eh
Sum of electronic and thermal Free Energies -839.987241 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1228 0.7586 0.8868 2.4224

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.4701 -99.5963 -109.1680 5.1031 8.1462 0.4143

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