GENERAL INFO

Title: 000054793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34615
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: -902.477293051 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4407 -0.3598 -0.3660 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.5939 -112.8936 -128.1845 0.9896 -1.4465 -0.2315

JOB |

Energies

Energy Value Units
SCF Done: -902.477296961 Eh
Zero-point correction 0.347653 Eh
Thermal correction to Energy 0.366900 Eh
Thermal correction to Enthalpy 0.367845 Eh
Thermal correction to Gibbs Free Energy 0.298999 Eh
Sum of electronic and zero-point Energies -902.129644 Eh
Sum of electronic and thermal Energies -902.110397 Eh
Sum of electronic and thermal Enthalpies -902.109452 Eh
Sum of electronic and thermal Free Energies -902.178298 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4274 0.4030 0.3733 1.5294

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.1498 -112.9318 -128.1454 -0.9831 1.5304 -0.3122

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