GENERAL INFO

Title: 000192494
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114586
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: -1299.59032517 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8709 -0.1405 -0.3932 1.9169

Quadrupole moment

XX YY ZZ XY XZ YZ
-163.5383 -146.1602 -167.9556 2.9721 -3.8255 3.1891

JOB |

Energies

Energy Value Units
SCF Done: -1299.59030112 Eh
Zero-point correction 0.421257 Eh
Thermal correction to Energy 0.449069 Eh
Thermal correction to Enthalpy 0.450013 Eh
Thermal correction to Gibbs Free Energy 0.359275 Eh
Sum of electronic and zero-point Energies -1299.169044 Eh
Sum of electronic and thermal Energies -1299.141232 Eh
Sum of electronic and thermal Enthalpies -1299.140288 Eh
Sum of electronic and thermal Free Energies -1299.231027 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5595 1.0983 -0.1850 1.9164

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.4979 -151.8041 -168.8798 8.5315 4.6067 -0.1344

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