GENERAL INFO

Title: 000202099
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121416
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -827.321275782 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5541 -0.0874 0.7944 0.9725

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.7849 -107.4737 -115.8725 3.5367 8.5493 10.5333

JOB |

Energies

Energy Value Units
SCF Done: -827.321228611 Eh
Zero-point correction 0.341927 Eh
Thermal correction to Energy 0.361474 Eh
Thermal correction to Enthalpy 0.362418 Eh
Thermal correction to Gibbs Free Energy 0.291093 Eh
Sum of electronic and zero-point Energies -826.979302 Eh
Sum of electronic and thermal Energies -826.959755 Eh
Sum of electronic and thermal Enthalpies -826.958810 Eh
Sum of electronic and thermal Free Energies -827.030135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6151 -0.0446 -0.7525 0.9729

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.5128 -106.3249 -118.4122 -4.8460 8.1976 -9.5313

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