GENERAL INFO

Title: 000132898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/68656
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 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: -1167.13915515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6218 -1.8698 1.4113 2.4237

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.1313 -153.7587 -137.0747 9.7383 -8.9181 -0.2469

JOB |

Energies

Energy Value Units
SCF Done: -1167.13925445 Eh
Zero-point correction 0.386227 Eh
Thermal correction to Energy 0.411310 Eh
Thermal correction to Enthalpy 0.412254 Eh
Thermal correction to Gibbs Free Energy 0.330646 Eh
Sum of electronic and zero-point Energies -1166.753028 Eh
Sum of electronic and thermal Energies -1166.727945 Eh
Sum of electronic and thermal Enthalpies -1166.727001 Eh
Sum of electronic and thermal Free Energies -1166.808608 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3471 -1.3311 1.9955 2.4238

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.3706 -152.8767 -141.3251 4.4575 -9.8709 6.3302

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