GENERAL INFO

Title: 000193031
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/114346
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 22 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: -1221.32087885 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1724 3.1211 2.2811 3.8696

Quadrupole moment

XX YY ZZ XY XZ YZ
-159.2369 -135.1857 -157.2276 12.0217 4.0542 -2.9491

JOB |

Energies

Energy Value Units
SCF Done: -1221.32081314 Eh
Zero-point correction 0.381062 Eh
Thermal correction to Energy 0.406456 Eh
Thermal correction to Enthalpy 0.407401 Eh
Thermal correction to Gibbs Free Energy 0.323268 Eh
Sum of electronic and zero-point Energies -1220.939751 Eh
Sum of electronic and thermal Energies -1220.914357 Eh
Sum of electronic and thermal Enthalpies -1220.913412 Eh
Sum of electronic and thermal Free Energies -1220.997546 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1794 -3.1448 2.2471 3.8693

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.1868 -138.0468 -157.2534 14.3965 -3.4036 3.5088

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