GENERAL INFO

Title: 000037683
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25355
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 1
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: -920.725011629 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7970 -2.7106 -2.5161 3.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.1468 -127.5682 -136.9389 -1.9008 -4.2141 -7.4519

JOB |

Energies

Energy Value Units
SCF Done: -920.725007865 Eh
Zero-point correction 0.365932 Eh
Thermal correction to Energy 0.386819 Eh
Thermal correction to Enthalpy 0.387764 Eh
Thermal correction to Gibbs Free Energy 0.314098 Eh
Sum of electronic and zero-point Energies -920.359076 Eh
Sum of electronic and thermal Energies -920.338188 Eh
Sum of electronic and thermal Enthalpies -920.337244 Eh
Sum of electronic and thermal Free Energies -920.410910 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 2.7422 -2.4877 3.7833

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.3920 -127.3778 -136.8926 -1.7076 3.7758 7.4002

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