GENERAL INFO

Title: 000117605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/93338
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 24 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: -1298.67676078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.8462 -0.8009 1.0568 4.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-147.3546 -141.7880 -168.2091 7.3111 -15.4634 4.1968

JOB |

Energies

Energy Value Units
SCF Done: -1298.67685689 Eh
Zero-point correction 0.415158 Eh
Thermal correction to Energy 0.442748 Eh
Thermal correction to Enthalpy 0.443692 Eh
Thermal correction to Gibbs Free Energy 0.354693 Eh
Sum of electronic and zero-point Energies -1298.261699 Eh
Sum of electronic and thermal Energies -1298.234109 Eh
Sum of electronic and thermal Enthalpies -1298.233164 Eh
Sum of electronic and thermal Free Energies -1298.322164 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5753 -1.6238 1.0644 4.0684

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.5662 -138.9748 -168.2932 5.2443 -15.4630 1.0747

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