GENERAL INFO

Title: 000041356
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 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: -1242.26157497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.2944 2.8591 3.6955 6.3461

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.2598 -155.2334 -149.4600 0.2443 -9.3063 -11.2910

JOB |

Energies

Energy Value Units
SCF Done: -1242.26154071 Eh
Zero-point correction 0.387840 Eh
Thermal correction to Energy 0.413893 Eh
Thermal correction to Enthalpy 0.414838 Eh
Thermal correction to Gibbs Free Energy 0.330759 Eh
Sum of electronic and zero-point Energies -1241.873700 Eh
Sum of electronic and thermal Energies -1241.847647 Eh
Sum of electronic and thermal Enthalpies -1241.846703 Eh
Sum of electronic and thermal Free Energies -1241.930781 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.5640 3.2679 4.1106 6.3466

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.6124 -153.6080 -150.0562 4.6556 -6.1603 -11.1194

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