GENERAL INFO

Title: 000113174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/87720
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 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: -1115.68807239 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7206 -0.5661 1.3423 2.2544

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.1521 -156.8744 -158.5461 14.8226 3.0616 2.1054

JOB |

Energies

Energy Value Units
SCF Done: -1115.68785471 Eh
Zero-point correction 0.488135 Eh
Thermal correction to Energy 0.511068 Eh
Thermal correction to Enthalpy 0.512012 Eh
Thermal correction to Gibbs Free Energy 0.437254 Eh
Sum of electronic and zero-point Energies -1115.199720 Eh
Sum of electronic and thermal Energies -1115.176787 Eh
Sum of electronic and thermal Enthalpies -1115.175843 Eh
Sum of electronic and thermal Free Energies -1115.250601 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7173 0.6621 -1.3001 2.2534

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.0946 -157.2694 -158.2300 -14.4750 -4.0592 2.2379

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