GENERAL INFO

Title: 000237793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/144239
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O3
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: -916.456700244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3495 -1.0645 -0.1645 1.1325

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3523 -127.8503 -122.6127 2.0234 0.0399 -0.1323

JOB |

Energies

Energy Value Units
SCF Done: -916.456721393 Eh
Zero-point correction 0.306874 Eh
Thermal correction to Energy 0.325904 Eh
Thermal correction to Enthalpy 0.326848 Eh
Thermal correction to Gibbs Free Energy 0.259976 Eh
Sum of electronic and zero-point Energies -916.149848 Eh
Sum of electronic and thermal Energies -916.130817 Eh
Sum of electronic and thermal Enthalpies -916.129873 Eh
Sum of electronic and thermal Free Energies -916.196745 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1983 -1.1142 -0.0241 1.1320

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.1972 -128.0258 -122.6654 -0.4493 -0.1353 0.5833

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