GENERAL INFO

Title: 000072430
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45881
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: -1262.73844975 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.5052 -0.4558 0.3433 5.5347

Quadrupole moment

XX YY ZZ XY XZ YZ
-181.1426 -161.7739 -159.2565 6.4524 -4.6958 7.4442

JOB |

Energies

Energy Value Units
SCF Done: -1262.73847659 Eh
Zero-point correction 0.437982 Eh
Thermal correction to Energy 0.464304 Eh
Thermal correction to Enthalpy 0.465248 Eh
Thermal correction to Gibbs Free Energy 0.378505 Eh
Sum of electronic and zero-point Energies -1262.300494 Eh
Sum of electronic and thermal Energies -1262.274173 Eh
Sum of electronic and thermal Enthalpies -1262.273229 Eh
Sum of electronic and thermal Free Energies -1262.359972 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9987 2.2498 0.7629 5.5345

Quadrupole moment

XX YY ZZ XY XZ YZ
-172.5334 -164.0768 -163.6218 10.8487 3.0255 -9.0366

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