GENERAL INFO

Title: 000175834
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106941
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: -787.107796192 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5119 -1.4435 -0.5163 2.1532

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3025 -105.2758 -107.7491 -0.0008 0.4415 3.4728

JOB |

Energies

Energy Value Units
SCF Done: -787.107791763 Eh
Zero-point correction 0.307534 Eh
Thermal correction to Energy 0.325563 Eh
Thermal correction to Enthalpy 0.326507 Eh
Thermal correction to Gibbs Free Energy 0.259383 Eh
Sum of electronic and zero-point Energies -786.800257 Eh
Sum of electronic and thermal Energies -786.782229 Eh
Sum of electronic and thermal Enthalpies -786.781285 Eh
Sum of electronic and thermal Free Energies -786.848408 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5026 1.4338 0.5687 2.1534

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3284 -105.0741 -107.5548 0.0414 -1.2358 3.6603

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