GENERAL INFO

Title: 000178058
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104868
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 30 N 2 O 3
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: -1265.93428356 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8335 1.0315 -1.0464 4.1054

Quadrupole moment

XX YY ZZ XY XZ YZ
-242.6869 -162.9614 -168.4492 -2.4696 2.7323 -4.2384

JOB |

Energies

Energy Value Units
SCF Done: -1265.93422737 Eh
Zero-point correction 0.490666 Eh
Thermal correction to Energy 0.518346 Eh
Thermal correction to Enthalpy 0.519291 Eh
Thermal correction to Gibbs Free Energy 0.433595 Eh
Sum of electronic and zero-point Energies -1265.443561 Eh
Sum of electronic and thermal Energies -1265.415881 Eh
Sum of electronic and thermal Enthalpies -1265.414937 Eh
Sum of electronic and thermal Free Energies -1265.500632 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8275 0.8820 -1.1988 4.1067

Quadrupole moment

XX YY ZZ XY XZ YZ
-243.5729 -164.1716 -167.4488 -2.1801 3.9340 -4.7388

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