GENERAL INFO

Title: 000014949
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9046
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 24 H 27 N 1 O 4
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: -1284.67180310 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2635 -0.2489 -0.6432 0.7383

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3837 -158.7120 -169.2009 3.5034 -7.2378 -1.3597

JOB |

Energies

Energy Value Units
SCF Done: -1284.67180245 Eh
Zero-point correction 0.457351 Eh
Thermal correction to Energy 0.485040 Eh
Thermal correction to Enthalpy 0.485984 Eh
Thermal correction to Gibbs Free Energy 0.399082 Eh
Sum of electronic and zero-point Energies -1284.214451 Eh
Sum of electronic and thermal Energies -1284.186762 Eh
Sum of electronic and thermal Enthalpies -1284.185818 Eh
Sum of electronic and thermal Free Energies -1284.272720 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2387 0.2570 -0.6492 0.7379

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.2517 -159.0492 -169.0098 2.8879 7.6336 0.8902

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