GENERAL INFO

Title: 000038050
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25144
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: -916.458236743 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4308 -1.9687 -1.6448 3.5341

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.0123 -129.5371 -117.3016 -12.5727 22.7687 -8.1783

JOB |

Energies

Energy Value Units
SCF Done: -916.458147188 Eh
Zero-point correction 0.307126 Eh
Thermal correction to Energy 0.326395 Eh
Thermal correction to Enthalpy 0.327339 Eh
Thermal correction to Gibbs Free Energy 0.258254 Eh
Sum of electronic and zero-point Energies -916.151021 Eh
Sum of electronic and thermal Energies -916.131752 Eh
Sum of electronic and thermal Enthalpies -916.130808 Eh
Sum of electronic and thermal Free Energies -916.199893 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4032 -2.5125 0.6310 3.5336

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.0546 -133.3245 -115.0389 1.7913 25.9659 0.3091

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