GENERAL INFO

Title: 000135915
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/70062
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 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: -1222.31916853 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0207 -4.0876 -0.8497 4.1750

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.2625 -156.2231 -161.6153 -12.9610 3.8346 1.3272

JOB |

Energies

Energy Value Units
SCF Done: -1222.31912169 Eh
Zero-point correction 0.388901 Eh
Thermal correction to Energy 0.413752 Eh
Thermal correction to Enthalpy 0.414696 Eh
Thermal correction to Gibbs Free Energy 0.331548 Eh
Sum of electronic and zero-point Energies -1221.930220 Eh
Sum of electronic and thermal Energies -1221.905370 Eh
Sum of electronic and thermal Enthalpies -1221.904425 Eh
Sum of electronic and thermal Free Energies -1221.987574 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1447 4.1411 0.5119 4.1751

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.1409 -155.1173 -161.7518 13.9885 -4.7986 0.7428

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