GENERAL INFO

Title: 000020764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/109424
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 25 H 26 N 2 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: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1151.41764044 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6490 -1.0737 0.0800 2.8595

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.5695 -140.7864 -168.4066 11.5990 -1.7347 5.2963

JOB |

Energies

Energy Value Units
SCF Done: -1151.41757479 Eh
Zero-point correction 0.445410 Eh
Thermal correction to Energy 0.470641 Eh
Thermal correction to Enthalpy 0.471585 Eh
Thermal correction to Gibbs Free Energy 0.385601 Eh
Sum of electronic and zero-point Energies -1150.972165 Eh
Sum of electronic and thermal Energies -1150.946934 Eh
Sum of electronic and thermal Enthalpies -1150.945990 Eh
Sum of electronic and thermal Free Energies -1151.031974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8113 0.0261 -0.5211 2.8593

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.6986 -150.1127 -167.3784 -11.6678 3.9602 4.5227

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