GENERAL INFO

Title: 000064360
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/40093
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: -1286.97409658 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1862 -2.4976 -1.7112 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.6620 -167.3928 -176.4670 7.0742 2.6050 0.9764

JOB |

Energies

Energy Value Units
SCF Done: -1286.97410920 Eh
Zero-point correction 0.491468 Eh
Thermal correction to Energy 0.517614 Eh
Thermal correction to Enthalpy 0.518558 Eh
Thermal correction to Gibbs Free Energy 0.434399 Eh
Sum of electronic and zero-point Energies -1286.482642 Eh
Sum of electronic and thermal Energies -1286.456495 Eh
Sum of electronic and thermal Enthalpies -1286.455551 Eh
Sum of electronic and thermal Free Energies -1286.539711 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2053 2.5146 1.6838 3.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-164.7749 -167.3086 -176.5859 -7.2083 -2.6162 0.8197

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