GENERAL INFO

Title: 000042419
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31900
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 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: -902.479922435 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5755 -0.7807 0.2733 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.5952 -123.2674 -116.1932 1.3862 -0.2700 -4.9452

JOB |

Energies

Energy Value Units
SCF Done: -902.479949832 Eh
Zero-point correction 0.348026 Eh
Thermal correction to Energy 0.367848 Eh
Thermal correction to Enthalpy 0.368792 Eh
Thermal correction to Gibbs Free Energy 0.298096 Eh
Sum of electronic and zero-point Energies -902.131923 Eh
Sum of electronic and thermal Energies -902.112102 Eh
Sum of electronic and thermal Enthalpies -902.111157 Eh
Sum of electronic and thermal Free Energies -902.181854 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5715 -0.7258 -0.4024 1.0077

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.7114 -124.5678 -114.9029 -1.5277 -0.6134 3.6156

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