GENERAL INFO

Title: 000149336
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 19 N 3 O 10
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: -1649.85787650 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8985 -1.3316 -0.9437 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3483 -172.3520 -206.2751 17.2084 -18.2883 2.9938

JOB |

Energies

Energy Value Units
SCF Done: -1649.85788784 Eh
Zero-point correction 0.366356 Eh
Thermal correction to Energy 0.399425 Eh
Thermal correction to Enthalpy 0.400369 Eh
Thermal correction to Gibbs Free Energy 0.295689 Eh
Sum of electronic and zero-point Energies -1649.491532 Eh
Sum of electronic and thermal Energies -1649.458463 Eh
Sum of electronic and thermal Enthalpies -1649.457519 Eh
Sum of electronic and thermal Free Energies -1649.562199 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9237 -1.3744 0.8238 2.5036

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.2158 -171.8293 -204.6433 -17.2473 -22.0560 -1.1758

Report data Creative Commons License
This HTML file Creative Commons License