GENERAL INFO

Title: 000070889
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/46911
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 20 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: -1220.15570730 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8135 0.7629 0.8894 4.9541

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.4889 -141.5946 -152.0537 -1.9656 -9.4128 7.4916

JOB |

Energies

Energy Value Units
SCF Done: -1220.15570964 Eh
Zero-point correction 0.360924 Eh
Thermal correction to Energy 0.385495 Eh
Thermal correction to Enthalpy 0.386439 Eh
Thermal correction to Gibbs Free Energy 0.299684 Eh
Sum of electronic and zero-point Energies -1219.794785 Eh
Sum of electronic and thermal Energies -1219.770215 Eh
Sum of electronic and thermal Enthalpies -1219.769271 Eh
Sum of electronic and thermal Free Energies -1219.856026 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.7046 -1.5246 -0.2885 4.9539

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7522 -139.3249 -155.0176 6.5684 8.8302 0.9613

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