GENERAL INFO

Title: 000101598
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82596
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -867.786422988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8121 2.0230 0.4444 2.2247

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6139 -121.5739 -122.2029 4.9696 3.0878 -4.2561

JOB |

Energies

Energy Value Units
SCF Done: -867.786356788 Eh
Zero-point correction 0.392082 Eh
Thermal correction to Energy 0.413500 Eh
Thermal correction to Enthalpy 0.414444 Eh
Thermal correction to Gibbs Free Energy 0.340056 Eh
Sum of electronic and zero-point Energies -867.394275 Eh
Sum of electronic and thermal Energies -867.372857 Eh
Sum of electronic and thermal Enthalpies -867.371913 Eh
Sum of electronic and thermal Free Energies -867.446301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6887 -2.0870 0.3481 2.2251

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.7861 -122.7071 -121.7914 4.7202 -2.5541 4.4399

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