GENERAL INFO

Title: 000178654
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104484
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 3 O 2
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: -1321.12741106 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5145 -0.3574 -1.5038 1.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9410 -164.6066 -186.0856 4.1428 -6.5018 -4.4791

JOB |

Energies

Energy Value Units
SCF Done: -1321.12740564 Eh
Zero-point correction 0.496628 Eh
Thermal correction to Energy 0.523978 Eh
Thermal correction to Enthalpy 0.524923 Eh
Thermal correction to Gibbs Free Energy 0.435116 Eh
Sum of electronic and zero-point Energies -1320.630778 Eh
Sum of electronic and thermal Energies -1320.603427 Eh
Sum of electronic and thermal Enthalpies -1320.602483 Eh
Sum of electronic and thermal Free Energies -1320.692290 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5345 0.3290 1.5032 1.6290

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9713 -164.3520 -186.3782 -3.7743 6.4033 -4.4280

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