GENERAL INFO

Title: 000128549
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/66072
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 30 N 2 O 5
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: -1340.28575299 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0599 1.9385 -0.0057 3.6223

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.6991 -173.9162 -174.2978 0.0838 -3.0933 -2.6871

JOB |

Energies

Energy Value Units
SCF Done: -1340.28579439 Eh
Zero-point correction 0.491017 Eh
Thermal correction to Energy 0.519355 Eh
Thermal correction to Enthalpy 0.520299 Eh
Thermal correction to Gibbs Free Energy 0.429391 Eh
Sum of electronic and zero-point Energies -1339.794777 Eh
Sum of electronic and thermal Energies -1339.766440 Eh
Sum of electronic and thermal Enthalpies -1339.765495 Eh
Sum of electronic and thermal Free Energies -1339.856403 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0352 1.7623 0.8939 3.6218

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4887 -176.0072 -172.3457 0.7686 -2.1052 2.0195

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