GENERAL INFO

Title: 000048169
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30652
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: -1222.31482642 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6871 -0.4285 -1.1146 1.3777

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.6617 -162.6911 -160.9424 7.6572 3.2874 5.5433

JOB |

Energies

Energy Value Units
SCF Done: -1222.31482518 Eh
Zero-point correction 0.391513 Eh
Thermal correction to Energy 0.416269 Eh
Thermal correction to Enthalpy 0.417213 Eh
Thermal correction to Gibbs Free Energy 0.331741 Eh
Sum of electronic and zero-point Energies -1221.923312 Eh
Sum of electronic and thermal Energies -1221.898556 Eh
Sum of electronic and thermal Enthalpies -1221.897612 Eh
Sum of electronic and thermal Free Energies -1221.983084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7079 0.4406 1.0966 1.3776

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0996 -162.9069 -161.3649 -7.5633 -3.1896 5.3958

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