GENERAL INFO

Title: 000106355
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84537
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 24 N 2 O 4
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: -1299.65180581 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2529 3.6428 1.3102 3.8795

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.4232 -148.2736 -174.9014 -2.7763 3.4038 7.2235

JOB |

Energies

Energy Value Units
SCF Done: -1299.65184614 Eh
Zero-point correction 0.427281 Eh
Thermal correction to Energy 0.452405 Eh
Thermal correction to Enthalpy 0.453349 Eh
Thermal correction to Gibbs Free Energy 0.369160 Eh
Sum of electronic and zero-point Energies -1299.224565 Eh
Sum of electronic and thermal Energies -1299.199442 Eh
Sum of electronic and thermal Enthalpies -1299.198497 Eh
Sum of electronic and thermal Free Energies -1299.282686 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3822 -3.6409 -1.2841 3.8796

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.5183 -149.1074 -174.8378 2.9604 -4.0582 6.8199

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