GENERAL INFO

Title: 000100051
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/82295
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1219.14226445 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4391 -1.6312 2.7941 3.5410

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.9548 -129.8045 -146.4927 -11.7184 -1.6223 -6.5807

JOB |

Energies

Energy Value Units
SCF Done: -1219.14225804 Eh
Zero-point correction 0.350220 Eh
Thermal correction to Energy 0.375304 Eh
Thermal correction to Enthalpy 0.376248 Eh
Thermal correction to Gibbs Free Energy 0.289708 Eh
Sum of electronic and zero-point Energies -1218.792038 Eh
Sum of electronic and thermal Energies -1218.766954 Eh
Sum of electronic and thermal Enthalpies -1218.766010 Eh
Sum of electronic and thermal Free Energies -1218.852550 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8139 -2.0066 -2.2849 3.5408

Quadrupole moment

XX YY ZZ XY XZ YZ
-132.8946 -128.9573 -147.9200 11.8966 -5.4920 2.0545

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