GENERAL INFO

Title: 000011283
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 26 H 29 N 1 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: -1286.81187327 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9623 3.1141 -0.7276 3.7520

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3793 -159.3056 -173.9318 1.9024 -17.6986 -5.0037

JOB |

Energies

Energy Value Units
SCF Done: -1286.81186601 Eh
Zero-point correction 0.483086 Eh
Thermal correction to Energy 0.512976 Eh
Thermal correction to Enthalpy 0.513921 Eh
Thermal correction to Gibbs Free Energy 0.420630 Eh
Sum of electronic and zero-point Energies -1286.328780 Eh
Sum of electronic and thermal Energies -1286.298890 Eh
Sum of electronic and thermal Enthalpies -1286.297945 Eh
Sum of electronic and thermal Free Energies -1286.391236 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3675 2.7972 -0.8066 3.7524

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.3593 -158.3702 -174.0513 1.5473 -16.7604 -7.6441

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