GENERAL INFO

Title: 000051631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32200
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 26 N 4 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: -1184.70592902 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0293 4.5901 -2.2790 5.5119

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.3170 -145.8141 -176.8281 7.3113 18.4411 1.7926

JOB |

Energies

Energy Value Units
SCF Done: -1184.70586323 Eh
Zero-point correction 0.448297 Eh
Thermal correction to Energy 0.472437 Eh
Thermal correction to Enthalpy 0.473381 Eh
Thermal correction to Gibbs Free Energy 0.391327 Eh
Sum of electronic and zero-point Energies -1184.257567 Eh
Sum of electronic and thermal Energies -1184.233427 Eh
Sum of electronic and thermal Enthalpies -1184.232482 Eh
Sum of electronic and thermal Free Energies -1184.314537 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0166 -4.7823 -1.8548 5.5116

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.9414 -146.5915 -176.7659 5.9049 -18.4761 -4.2677

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