GENERAL INFO

Title: 000178854
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104395
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: -1299.57642907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0168 -0.4990 -2.2040 3.7693

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9536 -156.4442 -168.6228 2.3834 9.4885 3.6683

JOB |

Energies

Energy Value Units
SCF Done: -1299.57635644 Eh
Zero-point correction 0.420322 Eh
Thermal correction to Energy 0.448949 Eh
Thermal correction to Enthalpy 0.449893 Eh
Thermal correction to Gibbs Free Energy 0.356198 Eh
Sum of electronic and zero-point Energies -1299.156034 Eh
Sum of electronic and thermal Energies -1299.127408 Eh
Sum of electronic and thermal Enthalpies -1299.126464 Eh
Sum of electronic and thermal Free Energies -1299.220158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9658 -0.6993 2.2185 3.7692

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.6951 -153.9460 -170.4421 -6.1616 6.3402 -1.1089

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