GENERAL INFO

Title: 000109599
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/85314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 3 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: -1205.88559409 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.3152 -0.8482 3.6126 7.3248

Quadrupole moment

XX YY ZZ XY XZ YZ
-36.7264 -163.8055 -137.5244 -5.4871 -4.2509 1.3029

JOB |

Energies

Energy Value Units
SCF Done: -1205.88553995 Eh
Zero-point correction 0.449145 Eh
Thermal correction to Energy 0.475962 Eh
Thermal correction to Enthalpy 0.476906 Eh
Thermal correction to Gibbs Free Energy 0.389573 Eh
Sum of electronic and zero-point Energies -1205.436395 Eh
Sum of electronic and thermal Energies -1205.409578 Eh
Sum of electronic and thermal Enthalpies -1205.408633 Eh
Sum of electronic and thermal Free Energies -1205.495967 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.5124 3.2634 0.8808 7.3374

Quadrupole moment

XX YY ZZ XY XZ YZ
-37.4283 -136.7760 -163.8213 -9.3412 -4.1259 0.9441

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