GENERAL INFO

Title: 000028714
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/22868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 19 N 1 O 1
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: -712.010840174 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8005 1.3347 -3.4265 3.7634

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.4909 -103.8145 -98.6303 -4.3789 -1.4485 9.8573

JOB |

Energies

Energy Value Units
SCF Done: -712.010911891 Eh
Zero-point correction 0.306482 Eh
Thermal correction to Energy 0.321613 Eh
Thermal correction to Enthalpy 0.322557 Eh
Thermal correction to Gibbs Free Energy 0.264217 Eh
Sum of electronic and zero-point Energies -711.704430 Eh
Sum of electronic and thermal Energies -711.689299 Eh
Sum of electronic and thermal Enthalpies -711.688355 Eh
Sum of electronic and thermal Free Energies -711.746695 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8912 -1.4978 3.3356 3.7635

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0421 -104.6059 -97.5802 4.8568 0.8861 9.5366

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