GENERAL INFO

Title: 000174022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107437
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -916.449761224 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0467 -0.4466 -0.8520 1.4216

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8404 -122.8306 -122.0026 -5.5928 -2.1585 -5.1342

JOB |

Energies

Energy Value Units
SCF Done: -916.449682562 Eh
Zero-point correction 0.306382 Eh
Thermal correction to Energy 0.325033 Eh
Thermal correction to Enthalpy 0.325977 Eh
Thermal correction to Gibbs Free Energy 0.259044 Eh
Sum of electronic and zero-point Energies -916.143301 Eh
Sum of electronic and thermal Energies -916.124650 Eh
Sum of electronic and thermal Enthalpies -916.123705 Eh
Sum of electronic and thermal Free Energies -916.190638 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9793 -0.5921 -0.8436 1.4217

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1698 -121.5165 -121.7316 -7.0750 -2.7389 -4.7739

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