GENERAL INFO

Title: 000208439
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135087
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C22H29N3O4
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: -1319.15253076 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9781 3.1611 2.4618 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.1703 -168.8865 -166.5712 5.9718 33.6351 8.6868

JOB |

Energies

Energy Value Units
SCF Done: -1319.15250146 Eh
Zero-point correction 0.479087 Eh
Thermal correction to Energy 0.507852 Eh
Thermal correction to Enthalpy 0.508797 Eh
Thermal correction to Gibbs Free Energy 0.414772 Eh
Sum of electronic and zero-point Energies -1318.673414 Eh
Sum of electronic and thermal Energies -1318.644649 Eh
Sum of electronic and thermal Enthalpies -1318.643705 Eh
Sum of electronic and thermal Free Energies -1318.737730 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4692 -3.3308 2.3864 4.1242

Quadrupole moment

XX YY ZZ XY XZ YZ
-187.2573 -171.1891 -163.5887 9.2415 -33.4929 -2.9113

Report data Creative Commons License
This HTML file Creative Commons License