GENERAL INFO

Title: 000060664
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/45414
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: -1167.16051371 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6671 2.8720 1.7532 3.4303

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.8325 -143.2121 -147.0294 -1.6025 -15.5091 9.9284

JOB |

Energies

Energy Value Units
SCF Done: -1167.16048885 Eh
Zero-point correction 0.386125 Eh
Thermal correction to Energy 0.411932 Eh
Thermal correction to Enthalpy 0.412876 Eh
Thermal correction to Gibbs Free Energy 0.325198 Eh
Sum of electronic and zero-point Energies -1166.774364 Eh
Sum of electronic and thermal Energies -1166.748557 Eh
Sum of electronic and thermal Enthalpies -1166.747613 Eh
Sum of electronic and thermal Free Energies -1166.835291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4684 -2.5128 -1.8158 3.4304

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.7571 -143.5892 -148.1233 -17.8241 3.0290 6.2972

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