GENERAL INFO

Title: 000107717
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84825
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 N 2 O 3
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: -1226.82144041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1860 -0.3404 3.3871 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.6506 -145.1981 -156.6348 1.5985 -7.0893 -5.4965

JOB |

Energies

Energy Value Units
SCF Done: -1226.82141944 Eh
Zero-point correction 0.463589 Eh
Thermal correction to Energy 0.491634 Eh
Thermal correction to Enthalpy 0.492579 Eh
Thermal correction to Gibbs Free Energy 0.399419 Eh
Sum of electronic and zero-point Energies -1226.357831 Eh
Sum of electronic and thermal Energies -1226.329785 Eh
Sum of electronic and thermal Enthalpies -1226.328841 Eh
Sum of electronic and thermal Free Energies -1226.422000 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0300 1.3075 -2.9754 3.4093

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.4633 -141.4221 -159.3689 3.6255 4.5154 -4.5803

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