GENERAL INFO

Title: 000046545
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31103
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: -902.529494000 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2844 1.6728 -0.0865 2.1108

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.6598 -124.6062 -122.2933 0.0805 -2.9388 -2.9430

JOB |

Energies

Energy Value Units
SCF Done: -902.529433231 Eh
Zero-point correction 0.350084 Eh
Thermal correction to Energy 0.369140 Eh
Thermal correction to Enthalpy 0.370084 Eh
Thermal correction to Gibbs Free Energy 0.299978 Eh
Sum of electronic and zero-point Energies -902.179349 Eh
Sum of electronic and thermal Energies -902.160294 Eh
Sum of electronic and thermal Enthalpies -902.159349 Eh
Sum of electronic and thermal Free Energies -902.229455 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3922 -1.5793 -0.1471 2.1105

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.7476 -124.1717 -122.8310 1.4361 1.9027 3.0782

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