GENERAL INFO

Title: 000041629
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 21 N 1 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: -1241.19532376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8272 -0.4869 -1.2939 5.0212

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.1919 -138.4809 -160.9667 -2.3923 11.3236 -6.3691

JOB |

Energies

Energy Value Units
SCF Done: -1241.19528596 Eh
Zero-point correction 0.367263 Eh
Thermal correction to Energy 0.393366 Eh
Thermal correction to Enthalpy 0.394310 Eh
Thermal correction to Gibbs Free Energy 0.308626 Eh
Sum of electronic and zero-point Energies -1240.828023 Eh
Sum of electronic and thermal Energies -1240.801920 Eh
Sum of electronic and thermal Enthalpies -1240.800976 Eh
Sum of electronic and thermal Free Energies -1240.886660 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8724 0.5802 1.0680 5.0217

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8554 -138.6282 -161.9263 2.4354 -10.5528 -6.2419

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