GENERAL INFO

Title: 000274303
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170059
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C24H26N2O3
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: -1263.58908647 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3124 -2.5730 -0.5384 5.0504

Quadrupole moment

XX YY ZZ XY XZ YZ
-169.5848 -170.6482 -173.9002 16.2552 21.8873 -11.0837

JOB |

Energies

Energy Value Units
SCF Done: -1263.58905890 Eh
Zero-point correction 0.447575 Eh
Thermal correction to Energy 0.473654 Eh
Thermal correction to Enthalpy 0.474598 Eh
Thermal correction to Gibbs Free Energy 0.389269 Eh
Sum of electronic and zero-point Energies -1263.141484 Eh
Sum of electronic and thermal Energies -1263.115405 Eh
Sum of electronic and thermal Enthalpies -1263.114461 Eh
Sum of electronic and thermal Free Energies -1263.199790 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0736 2.9439 -0.4997 5.0508

Quadrupole moment

XX YY ZZ XY XZ YZ
-167.8015 -173.0546 -173.1713 15.5610 -21.6059 12.2887

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