GENERAL INFO

Title: 000298699
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187313
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H28N2O2
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: -1113.55728401 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0001 -0.0001 -0.0059 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.6199 -144.2876 -161.4800 -20.8068 0.1751 -0.1875

JOB |

Energies

Energy Value Units
SCF Done: -1113.55727154 Eh
Zero-point correction 0.449898 Eh
Thermal correction to Energy 0.477302 Eh
Thermal correction to Enthalpy 0.478247 Eh
Thermal correction to Gibbs Free Energy 0.386971 Eh
Sum of electronic and zero-point Energies -1113.107374 Eh
Sum of electronic and thermal Energies -1113.079969 Eh
Sum of electronic and thermal Enthalpies -1113.079025 Eh
Sum of electronic and thermal Free Energies -1113.170301 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -0.0001 0.0059 0.0059

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.1507 -144.7547 -161.4858 20.2341 0.0038 0.0358

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