GENERAL INFO

Title: 000200475
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120130
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: -787.135050864 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9811 1.3521 0.7137 5.2105

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0708 -107.4240 -105.7679 -4.3447 -3.1143 -1.4693

JOB |

Energies

Energy Value Units
SCF Done: -787.134986897 Eh
Zero-point correction 0.308299 Eh
Thermal correction to Energy 0.325457 Eh
Thermal correction to Enthalpy 0.326401 Eh
Thermal correction to Gibbs Free Energy 0.261841 Eh
Sum of electronic and zero-point Energies -786.826688 Eh
Sum of electronic and thermal Energies -786.809530 Eh
Sum of electronic and thermal Enthalpies -786.808586 Eh
Sum of electronic and thermal Free Energies -786.873146 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9535 -1.5740 0.3717 5.2108

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0836 -104.0600 -108.9847 -5.4903 -1.1815 1.5252

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