GENERAL INFO

Title: 000105254
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109149
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 H 22 N 2 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: -957.850110922 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2691 -0.3625 -0.8960 2.4664

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8734 -121.0916 -124.1663 4.3302 -9.0567 -0.8115

JOB |

Energies

Energy Value Units
SCF Done: -957.850095466 Eh
Zero-point correction 0.363867 Eh
Thermal correction to Energy 0.386132 Eh
Thermal correction to Enthalpy 0.387076 Eh
Thermal correction to Gibbs Free Energy 0.307941 Eh
Sum of electronic and zero-point Energies -957.486228 Eh
Sum of electronic and thermal Energies -957.463964 Eh
Sum of electronic and thermal Enthalpies -957.463019 Eh
Sum of electronic and thermal Free Energies -957.542155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2731 -0.4068 -0.8661 2.4663

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7083 -122.2665 -125.2412 3.7294 -6.1159 0.9990

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