GENERAL INFO

Title: 000183763
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/113119
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 24 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: -959.948109138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9389 -1.2374 3.1445 3.5072

Quadrupole moment

XX YY ZZ XY XZ YZ
-124.0702 -136.6108 -130.0598 -6.5343 0.8539 1.2854

JOB |

Energies

Energy Value Units
SCF Done: -959.948105702 Eh
Zero-point correction 0.395095 Eh
Thermal correction to Energy 0.416241 Eh
Thermal correction to Enthalpy 0.417185 Eh
Thermal correction to Gibbs Free Energy 0.342181 Eh
Sum of electronic and zero-point Energies -959.553010 Eh
Sum of electronic and thermal Energies -959.531865 Eh
Sum of electronic and thermal Enthalpies -959.530921 Eh
Sum of electronic and thermal Free Energies -959.605925 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8126 0.1331 3.4091 3.5071

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.5437 -135.6167 -132.3043 -4.8306 2.9535 3.4916

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