GENERAL INFO

Title: 000169281
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102896
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 N 2 O 6
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: -1295.10179862 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.0627 -6.4824 3.9163 13.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-160.7512 -153.2311 -172.0351 7.2069 -21.1957 5.1609

JOB |

Energies

Energy Value Units
SCF Done: -1295.10181455 Eh
Zero-point correction 0.359051 Eh
Thermal correction to Energy 0.385512 Eh
Thermal correction to Enthalpy 0.386456 Eh
Thermal correction to Gibbs Free Energy 0.299553 Eh
Sum of electronic and zero-point Energies -1294.742764 Eh
Sum of electronic and thermal Energies -1294.716302 Eh
Sum of electronic and thermal Enthalpies -1294.715358 Eh
Sum of electronic and thermal Free Energies -1294.802262 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-12.6660 4.3750 0.4204 13.4069

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.8518 -153.5436 -162.7319 12.7381 10.7309 -6.9402

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