GENERAL INFO

Title: 000182498
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114060
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 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: -1142.80077144 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0438 -1.7199 4.7941 5.1991

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6017 -114.1054 -154.8673 8.7077 9.8114 -7.8604

JOB |

Energies

Energy Value Units
SCF Done: -1142.80074917 Eh
Zero-point correction 0.323809 Eh
Thermal correction to Energy 0.347419 Eh
Thermal correction to Enthalpy 0.348364 Eh
Thermal correction to Gibbs Free Energy 0.269130 Eh
Sum of electronic and zero-point Energies -1142.476940 Eh
Sum of electronic and thermal Energies -1142.453330 Eh
Sum of electronic and thermal Enthalpies -1142.452386 Eh
Sum of electronic and thermal Free Energies -1142.531619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3651 1.8598 -4.8421 5.1998

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7797 -110.5124 -158.6480 -0.6777 -9.4402 -2.7956

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