GENERAL INFO

Title: 000011482
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7182
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 N 2 O 2
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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -840.440063382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3865 2.3474 -0.9411 3.4773

Quadrupole moment

XX YY ZZ XY XZ YZ
-24.2258 -96.7062 -100.9839 6.2172 -6.2079 -2.3681

JOB |

Energies

Energy Value Units
SCF Done: -840.440024283 Eh
Zero-point correction 0.292277 Eh
Thermal correction to Energy 0.310456 Eh
Thermal correction to Enthalpy 0.311400 Eh
Thermal correction to Gibbs Free Energy 0.242167 Eh
Sum of electronic and zero-point Energies -840.147747 Eh
Sum of electronic and thermal Energies -840.129569 Eh
Sum of electronic and thermal Enthalpies -840.128624 Eh
Sum of electronic and thermal Free Energies -840.197857 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4058 3.3627 -0.0750 3.6455

Quadrupole moment

XX YY ZZ XY XZ YZ
-23.9174 -95.7982 -101.9531 -1.5438 3.6965 -0.6585

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