GENERAL INFO

Title: 000211533
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/126145
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C23H25N3O2
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: -1204.53160418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.3577 1.9742 0.6568 3.9501

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.9659 -150.6599 -165.9554 9.4293 -10.1940 0.7266

JOB |

Energies

Energy Value Units
SCF Done: -1204.53157755 Eh
Zero-point correction 0.432617 Eh
Thermal correction to Energy 0.456109 Eh
Thermal correction to Enthalpy 0.457053 Eh
Thermal correction to Gibbs Free Energy 0.376603 Eh
Sum of electronic and zero-point Energies -1204.098960 Eh
Sum of electronic and thermal Energies -1204.075469 Eh
Sum of electronic and thermal Enthalpies -1204.074525 Eh
Sum of electronic and thermal Free Energies -1204.154974 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4820 1.7897 0.5238 3.9499

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.1118 -149.4521 -166.6944 8.1503 -10.2248 0.4208

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