GENERAL INFO

Title: 000134553
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72427
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 21 N 3 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: -1011.89344758 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2054 -3.5818 -0.5751 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3676 -129.1591 -143.9261 1.6035 4.5844 1.9819

JOB |

Energies

Energy Value Units
SCF Done: -1011.89346223 Eh
Zero-point correction 0.359369 Eh
Thermal correction to Energy 0.380513 Eh
Thermal correction to Enthalpy 0.381457 Eh
Thermal correction to Gibbs Free Energy 0.307954 Eh
Sum of electronic and zero-point Energies -1011.534094 Eh
Sum of electronic and thermal Energies -1011.512949 Eh
Sum of electronic and thermal Enthalpies -1011.512005 Eh
Sum of electronic and thermal Free Energies -1011.585508 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1729 3.6001 -0.4600 3.6335

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.4059 -129.2512 -144.1154 1.4729 -3.8835 -1.5030

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