GENERAL INFO

Title: 000173874
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107538
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 N 2 O 7
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: -1371.52913553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6355 -5.9799 1.7081 6.4306

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.8489 -177.7871 -168.9941 1.8734 -6.4013 -22.9683

JOB |

Energies

Energy Value Units
SCF Done: -1371.52907992 Eh
Zero-point correction 0.386956 Eh
Thermal correction to Energy 0.415918 Eh
Thermal correction to Enthalpy 0.416862 Eh
Thermal correction to Gibbs Free Energy 0.323553 Eh
Sum of electronic and zero-point Energies -1371.142124 Eh
Sum of electronic and thermal Energies -1371.113162 Eh
Sum of electronic and thermal Enthalpies -1371.112218 Eh
Sum of electronic and thermal Free Energies -1371.205527 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2557 -6.1310 1.9214 6.4301

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.7537 -171.7581 -167.3600 14.7130 0.6311 -23.4811

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