GENERAL INFO

Title: 000110684
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/88915
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: -903.706888650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3079 -0.6757 2.0460 3.9478

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.1971 -126.6554 -125.0800 -4.9281 3.9147 -0.4234

JOB |

Energies

Energy Value Units
SCF Done: -903.706813621 Eh
Zero-point correction 0.372751 Eh
Thermal correction to Energy 0.392098 Eh
Thermal correction to Enthalpy 0.393042 Eh
Thermal correction to Gibbs Free Energy 0.322008 Eh
Sum of electronic and zero-point Energies -903.334063 Eh
Sum of electronic and thermal Energies -903.314716 Eh
Sum of electronic and thermal Enthalpies -903.313771 Eh
Sum of electronic and thermal Free Energies -903.384806 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4723 1.6437 -0.9096 3.9479

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.9092 -125.4519 -126.4034 -1.3541 5.4852 -0.3109

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