GENERAL INFO

Title: 000189709
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/116882
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -866.596059001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4193 1.2615 0.6927 1.4990

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.1928 -124.6147 -125.9895 9.2131 6.9538 -6.9205

JOB |

Energies

Energy Value Units
SCF Done: -866.595969574 Eh
Zero-point correction 0.373782 Eh
Thermal correction to Energy 0.391844 Eh
Thermal correction to Enthalpy 0.392788 Eh
Thermal correction to Gibbs Free Energy 0.325100 Eh
Sum of electronic and zero-point Energies -866.222187 Eh
Sum of electronic and thermal Energies -866.204125 Eh
Sum of electronic and thermal Enthalpies -866.203181 Eh
Sum of electronic and thermal Free Energies -866.270870 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2081 -1.3289 0.6620 1.4992

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0938 -127.3673 -126.0292 8.4597 -5.3753 8.1182

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