GENERAL INFO

Title: 000212767
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/125220
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C19H23NO2
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: -941.735330901 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1366 -0.0255 1.2236 1.6703

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.4772 -117.6136 -134.9854 0.5190 -1.2570 -1.3956

JOB |

Energies

Energy Value Units
SCF Done: -941.735382219 Eh
Zero-point correction 0.372977 Eh
Thermal correction to Energy 0.394939 Eh
Thermal correction to Enthalpy 0.395883 Eh
Thermal correction to Gibbs Free Energy 0.319319 Eh
Sum of electronic and zero-point Energies -941.362405 Eh
Sum of electronic and thermal Energies -941.340444 Eh
Sum of electronic and thermal Enthalpies -941.339499 Eh
Sum of electronic and thermal Free Energies -941.416064 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0285 -0.3248 1.2757 1.6706

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.9784 -117.7796 -134.7494 -0.4410 1.4104 -1.8449

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