GENERAL INFO

Title: 000053486
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33405
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 28 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: -1301.95859205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4988 -2.4486 -3.0186 3.9187

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0962 -155.1466 -172.7789 -20.2008 -5.4328 17.8094

JOB |

Energies

Energy Value Units
SCF Done: -1301.95856693 Eh
Zero-point correction 0.465969 Eh
Thermal correction to Energy 0.495700 Eh
Thermal correction to Enthalpy 0.496644 Eh
Thermal correction to Gibbs Free Energy 0.401731 Eh
Sum of electronic and zero-point Energies -1301.492598 Eh
Sum of electronic and thermal Energies -1301.462867 Eh
Sum of electronic and thermal Enthalpies -1301.461923 Eh
Sum of electronic and thermal Free Energies -1301.556836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8706 -2.4992 -2.8897 3.9185

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.9229 -159.7328 -174.2397 -19.8812 -7.0748 16.1070

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