GENERAL INFO

Title: 000044713
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28583
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: -787.132870304 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1689 -3.1293 2.4371 4.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.0866 -99.0631 -113.4093 -3.4300 3.4526 3.5459

JOB |

Energies

Energy Value Units
SCF Done: -787.132854229 Eh
Zero-point correction 0.307559 Eh
Thermal correction to Energy 0.325049 Eh
Thermal correction to Enthalpy 0.325993 Eh
Thermal correction to Gibbs Free Energy 0.262224 Eh
Sum of electronic and zero-point Energies -786.825295 Eh
Sum of electronic and thermal Energies -786.807806 Eh
Sum of electronic and thermal Enthalpies -786.806861 Eh
Sum of electronic and thermal Free Energies -786.870630 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1382 -3.1402 2.4376 4.1350

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.7898 -99.9069 -113.4264 -3.0097 3.3730 3.8620

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