GENERAL INFO

Title: 000126959
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67824
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 16 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: -1065.53751387 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1924 6.6132 -6.8787 9.5440

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.2083 -126.9240 -128.3371 -12.3080 10.0918 7.4046

JOB |

Energies

Energy Value Units
SCF Done: -1065.53750885 Eh
Zero-point correction 0.291516 Eh
Thermal correction to Energy 0.312802 Eh
Thermal correction to Enthalpy 0.313746 Eh
Thermal correction to Gibbs Free Energy 0.237907 Eh
Sum of electronic and zero-point Energies -1065.245993 Eh
Sum of electronic and thermal Energies -1065.224707 Eh
Sum of electronic and thermal Enthalpies -1065.223763 Eh
Sum of electronic and thermal Free Energies -1065.299602 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0598 3.0698 -9.0364 9.5438

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.6429 -121.9087 -133.5583 3.8282 -16.8162 4.8024

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