GENERAL INFO

Title: 000050912
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32641
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 26 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: -1262.69942365 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7070 -1.9782 -1.1218 2.8435

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.9617 -169.2615 -168.2068 -8.0071 4.8880 5.2971

JOB |

Energies

Energy Value Units
SCF Done: -1262.69937047 Eh
Zero-point correction 0.440075 Eh
Thermal correction to Energy 0.466187 Eh
Thermal correction to Enthalpy 0.467131 Eh
Thermal correction to Gibbs Free Energy 0.380225 Eh
Sum of electronic and zero-point Energies -1262.259295 Eh
Sum of electronic and thermal Energies -1262.233184 Eh
Sum of electronic and thermal Enthalpies -1262.232240 Eh
Sum of electronic and thermal Free Energies -1262.319145 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7817 -0.9340 2.0090 2.8430

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.2638 -173.7789 -163.7047 9.6944 -1.5511 -1.3871

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