GENERAL INFO

Title: 000022664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19024
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 23 N 1 O 2
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: -903.677648592 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8071 0.8275 -1.3513 1.7783

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.6427 -110.2035 -125.7403 -5.2494 -3.3081 -8.6727

JOB |

Energies

Energy Value Units
SCF Done: -903.677621241 Eh
Zero-point correction 0.368547 Eh
Thermal correction to Energy 0.389927 Eh
Thermal correction to Enthalpy 0.390871 Eh
Thermal correction to Gibbs Free Energy 0.315855 Eh
Sum of electronic and zero-point Energies -903.309075 Eh
Sum of electronic and thermal Energies -903.287694 Eh
Sum of electronic and thermal Enthalpies -903.286750 Eh
Sum of electronic and thermal Free Energies -903.361766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8912 0.8472 1.2844 1.7781

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.5957 -109.5826 -126.5966 4.6359 -3.0935 8.3525

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