GENERAL INFO

Title: 000177139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105189
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 19 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: -1088.67746949 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5286 4.4138 1.6556 5.8885

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.3168 -135.9962 -138.5761 -19.0536 11.3436 2.9324

JOB |

Energies

Energy Value Units
SCF Done: -1088.67745274 Eh
Zero-point correction 0.330588 Eh
Thermal correction to Energy 0.352292 Eh
Thermal correction to Enthalpy 0.353237 Eh
Thermal correction to Gibbs Free Energy 0.279333 Eh
Sum of electronic and zero-point Energies -1088.346864 Eh
Sum of electronic and thermal Energies -1088.325160 Eh
Sum of electronic and thermal Enthalpies -1088.324216 Eh
Sum of electronic and thermal Free Energies -1088.398119 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7005 4.3887 -1.3105 5.8883

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.3094 -137.0768 -137.9174 18.7895 12.8089 -2.5384

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