GENERAL INFO

Title: 000164617
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100567
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: -1262.69229701 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9178 -0.3186 -3.3708 3.5081

Quadrupole moment

XX YY ZZ XY XZ YZ
-185.8362 -143.5010 -169.0281 25.3805 7.6083 -7.5107

JOB |

Energies

Energy Value Units
SCF Done: -1262.69226652 Eh
Zero-point correction 0.442949 Eh
Thermal correction to Energy 0.468411 Eh
Thermal correction to Enthalpy 0.469355 Eh
Thermal correction to Gibbs Free Energy 0.387933 Eh
Sum of electronic and zero-point Energies -1262.249318 Eh
Sum of electronic and thermal Energies -1262.223855 Eh
Sum of electronic and thermal Enthalpies -1262.222911 Eh
Sum of electronic and thermal Free Energies -1262.304333 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9439 -0.2321 3.3710 3.5083

Quadrupole moment

XX YY ZZ XY XZ YZ
-184.9394 -144.1244 -169.6722 -25.9622 7.8006 7.1534

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