GENERAL INFO

Title: 000252600
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/159084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H26N2O2
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: -1074.40617007 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0034 -7.0909 0.0110 7.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6400 -140.9141 -155.7410 0.0156 -0.0913 -0.0729

JOB |

Energies

Energy Value Units
SCF Done: -1074.40617006 Eh
Zero-point correction 0.426362 Eh
Thermal correction to Energy 0.449577 Eh
Thermal correction to Enthalpy 0.450522 Eh
Thermal correction to Gibbs Free Energy 0.370521 Eh
Sum of electronic and zero-point Energies -1073.979808 Eh
Sum of electronic and thermal Energies -1073.956593 Eh
Sum of electronic and thermal Enthalpies -1073.955648 Eh
Sum of electronic and thermal Free Energies -1074.035649 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0004 -7.0909 -0.0015 7.0909

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.6399 -141.0883 -155.7413 -0.0005 -0.0789 -0.0009

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