GENERAL INFO

Title: 000052022
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/34297
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 32 N 1 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1138.14936220 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.8871 -3.0482 -5.6227 11.7755

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.8569 -132.7393 -134.3786 3.8870 2.2864 8.4357

JOB |

Energies

Energy Value Units
SCF Done: -1138.14921262 Eh
Zero-point correction 0.514397 Eh
Thermal correction to Energy 0.541584 Eh
Thermal correction to Enthalpy 0.542528 Eh
Thermal correction to Gibbs Free Energy 0.454403 Eh
Sum of electronic and zero-point Energies -1137.634815 Eh
Sum of electronic and thermal Energies -1137.607628 Eh
Sum of electronic and thermal Enthalpies -1137.606684 Eh
Sum of electronic and thermal Free Energies -1137.694810 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
9.7269 3.3660 4.2138 11.1220

Quadrupole moment

XX YY ZZ XY XZ YZ
-120.6491 -140.2939 -128.1483 -1.0206 3.1480 4.7870

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