GENERAL INFO

Title: 000073513
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/44092
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 20 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: -1105.99300105 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8364 -1.9990 1.1601 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.3605 -151.3002 -125.3003 -14.5027 -4.3924 -4.5707

JOB |

Energies

Energy Value Units
SCF Done: -1105.99301876 Eh
Zero-point correction 0.344106 Eh
Thermal correction to Energy 0.366310 Eh
Thermal correction to Enthalpy 0.367255 Eh
Thermal correction to Gibbs Free Energy 0.289970 Eh
Sum of electronic and zero-point Energies -1105.648912 Eh
Sum of electronic and thermal Energies -1105.626708 Eh
Sum of electronic and thermal Enthalpies -1105.625764 Eh
Sum of electronic and thermal Free Energies -1105.703049 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3079 -2.4717 -0.9456 2.9520

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.0412 -156.4314 -126.6543 5.9652 -2.7638 7.1954

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