GENERAL INFO

Title: 000065502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38496
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 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: -1039.62597125 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0059 -0.3392 2.1068 2.9287

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.2702 -139.0591 -151.7544 4.4131 6.4990 -3.2289

JOB |

Energies

Energy Value Units
SCF Done: -1039.62588801 Eh
Zero-point correction 0.472083 Eh
Thermal correction to Energy 0.495614 Eh
Thermal correction to Enthalpy 0.496558 Eh
Thermal correction to Gibbs Free Energy 0.417286 Eh
Sum of electronic and zero-point Energies -1039.153805 Eh
Sum of electronic and thermal Energies -1039.130274 Eh
Sum of electronic and thermal Enthalpies -1039.129330 Eh
Sum of electronic and thermal Free Energies -1039.208602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0596 0.4945 2.0230 2.9290

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.3976 -138.4120 -152.6393 3.5060 -7.0360 2.0043

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