GENERAL INFO

Title: 000068721
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/43303
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: -1286.83357093 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6253 -1.3065 -0.7005 3.9166

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.6474 -159.6335 -166.7606 -6.2690 5.1183 7.6899

JOB |

Energies

Energy Value Units
SCF Done: -1286.83351754 Eh
Zero-point correction 0.487056 Eh
Thermal correction to Energy 0.515036 Eh
Thermal correction to Enthalpy 0.515981 Eh
Thermal correction to Gibbs Free Energy 0.425485 Eh
Sum of electronic and zero-point Energies -1286.346462 Eh
Sum of electronic and thermal Energies -1286.318481 Eh
Sum of electronic and thermal Enthalpies -1286.317537 Eh
Sum of electronic and thermal Free Energies -1286.408033 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.6510 1.0864 0.9076 3.9158

Quadrupole moment

XX YY ZZ XY XZ YZ
-183.2557 -161.1526 -166.6745 6.9519 -5.2166 8.3990

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