GENERAL INFO

Title: 000015547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/11400
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1089.91701128 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.8692 4.0887 1.0197 6.4394

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5165 -113.0905 -135.6441 -5.9492 -1.1114 4.5320

JOB |

Energies

Energy Value Units
SCF Done: -1089.91704092 Eh
Zero-point correction 0.351668 Eh
Thermal correction to Energy 0.375717 Eh
Thermal correction to Enthalpy 0.376662 Eh
Thermal correction to Gibbs Free Energy 0.296919 Eh
Sum of electronic and zero-point Energies -1089.565373 Eh
Sum of electronic and thermal Energies -1089.541324 Eh
Sum of electronic and thermal Enthalpies -1089.540379 Eh
Sum of electronic and thermal Free Energies -1089.620122 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.0241 -4.0135 -0.3320 6.4390

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.3195 -112.1507 -136.4446 6.7492 0.4028 1.3056

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