GENERAL INFO

Title: 000043310
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29368
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -787.106732806 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4741 2.2185 -0.5286 2.7155

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.9839 -108.5940 -108.5936 -22.4439 3.5208 0.6835

JOB |

Energies

Energy Value Units
SCF Done: -787.106736378 Eh
Zero-point correction 0.304900 Eh
Thermal correction to Energy 0.323956 Eh
Thermal correction to Enthalpy 0.324900 Eh
Thermal correction to Gibbs Free Energy 0.255633 Eh
Sum of electronic and zero-point Energies -786.801836 Eh
Sum of electronic and thermal Energies -786.782780 Eh
Sum of electronic and thermal Enthalpies -786.781836 Eh
Sum of electronic and thermal Free Energies -786.851104 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4573 -1.9591 -1.1878 2.7153

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.5847 -108.5180 -109.0211 -20.0875 -10.2088 -0.6632

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