GENERAL INFO

Title: 000149831
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82925
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 4 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: -1261.00318762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5903 -0.5299 -3.3814 3.7741

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.8332 -172.0238 -171.0648 -37.8721 -24.4517 4.7603

JOB |

Energies

Energy Value Units
SCF Done: -1261.00317914 Eh
Zero-point correction 0.471134 Eh
Thermal correction to Energy 0.499208 Eh
Thermal correction to Enthalpy 0.500152 Eh
Thermal correction to Gibbs Free Energy 0.406298 Eh
Sum of electronic and zero-point Energies -1260.532045 Eh
Sum of electronic and thermal Energies -1260.503972 Eh
Sum of electronic and thermal Enthalpies -1260.503027 Eh
Sum of electronic and thermal Free Energies -1260.596881 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5590 2.5077 2.3512 3.7746

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4117 -167.6127 -175.8974 44.8908 -4.1793 1.3179

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