GENERAL INFO

Title: 000176905
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/105328
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 21 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: -1164.99837367 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4639 3.0170 -1.9429 3.6184

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.8898 -127.1066 -137.6947 12.5812 -5.3684 -0.5733

JOB |

Energies

Energy Value Units
SCF Done: -1164.99835170 Eh
Zero-point correction 0.354908 Eh
Thermal correction to Energy 0.378594 Eh
Thermal correction to Enthalpy 0.379538 Eh
Thermal correction to Gibbs Free Energy 0.301572 Eh
Sum of electronic and zero-point Energies -1164.643444 Eh
Sum of electronic and thermal Energies -1164.619758 Eh
Sum of electronic and thermal Enthalpies -1164.618814 Eh
Sum of electronic and thermal Free Energies -1164.696779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5701 -2.8840 -2.1099 3.6186

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.1847 -127.9956 -137.6117 11.9318 5.7543 0.9615

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