GENERAL INFO

Title: 000149226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84255
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 2 O 2
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: -1150.50881848 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9483 -0.3036 -0.3098 1.9960

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.4926 -148.6636 -162.7870 8.7263 -4.9099 -3.7158

JOB |

Energies

Energy Value Units
SCF Done: -1150.50875083 Eh
Zero-point correction 0.438978 Eh
Thermal correction to Energy 0.463264 Eh
Thermal correction to Enthalpy 0.464209 Eh
Thermal correction to Gibbs Free Energy 0.383485 Eh
Sum of electronic and zero-point Energies -1150.069773 Eh
Sum of electronic and thermal Energies -1150.045486 Eh
Sum of electronic and thermal Enthalpies -1150.044542 Eh
Sum of electronic and thermal Free Energies -1150.125266 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9492 -0.2720 -0.3314 1.9958

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.6702 -148.0601 -163.5067 9.3079 -3.5700 -1.8913

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