GENERAL INFO

Title: 000054318
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34869
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 27 N 3 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: -1206.67486117 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3603 2.2919 -1.6028 2.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2327 -158.6800 -169.9629 14.3882 -9.5831 -8.4621

JOB |

Energies

Energy Value Units
SCF Done: -1206.67480021 Eh
Zero-point correction 0.461392 Eh
Thermal correction to Energy 0.487800 Eh
Thermal correction to Enthalpy 0.488745 Eh
Thermal correction to Gibbs Free Energy 0.401998 Eh
Sum of electronic and zero-point Energies -1206.213408 Eh
Sum of electronic and thermal Energies -1206.187000 Eh
Sum of electronic and thermal Enthalpies -1206.186056 Eh
Sum of electronic and thermal Free Energies -1206.272803 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3270 2.7714 -0.4044 2.8198

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.8656 -154.8536 -174.3009 17.2995 -2.5601 -1.1375

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