GENERAL INFO

Title: 000154120
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/97887
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 28 N 2 O 6
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: -1414.16699978 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6032 -0.9081 -0.6288 1.9468

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9862 -149.8344 -174.9661 1.0379 5.4194 10.6383

JOB |

Energies

Energy Value Units
SCF Done: -1414.16705069 Eh
Zero-point correction 0.466739 Eh
Thermal correction to Energy 0.497927 Eh
Thermal correction to Enthalpy 0.498871 Eh
Thermal correction to Gibbs Free Energy 0.397428 Eh
Sum of electronic and zero-point Energies -1413.700312 Eh
Sum of electronic and thermal Energies -1413.669124 Eh
Sum of electronic and thermal Enthalpies -1413.668180 Eh
Sum of electronic and thermal Free Energies -1413.769622 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4833 -1.1934 -0.4063 1.9467

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.2896 -146.6666 -178.5979 2.0837 5.1975 3.0148

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