GENERAL INFO

Title: 000245558
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/152361
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C20H24N2O4
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: -1185.47994121 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -3.5460 0.0000 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5437 -147.1741 -157.5681 -0.0002 -8.2428 -0.0001

JOB |

Energies

Energy Value Units
SCF Done: -1185.47993526 Eh
Zero-point correction 0.404895 Eh
Thermal correction to Energy 0.431292 Eh
Thermal correction to Enthalpy 0.432237 Eh
Thermal correction to Gibbs Free Energy 0.345322 Eh
Sum of electronic and zero-point Energies -1185.075040 Eh
Sum of electronic and thermal Energies -1185.048643 Eh
Sum of electronic and thermal Enthalpies -1185.047699 Eh
Sum of electronic and thermal Free Energies -1185.134613 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 3.5460 0.0000 3.5460

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.0311 -146.6223 -158.0809 0.0000 5.9866 0.0000

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