GENERAL INFO

Title: 000010156
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/7821
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1318.39447137 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
8.7813 -5.2210 -0.8206 10.2491

Quadrupole moment

XX YY ZZ XY XZ YZ
-196.7336 -152.7463 -158.0769 23.4010 -7.3363 11.5592

JOB |

Energies

Energy Value Units
SCF Done: -1318.39441796 Eh
Zero-point correction 0.400471 Eh
Thermal correction to Energy 0.428840 Eh
Thermal correction to Enthalpy 0.429784 Eh
Thermal correction to Gibbs Free Energy 0.339968 Eh
Sum of electronic and zero-point Energies -1317.993947 Eh
Sum of electronic and thermal Energies -1317.965578 Eh
Sum of electronic and thermal Enthalpies -1317.964634 Eh
Sum of electronic and thermal Free Energies -1318.054450 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-9.2605 -4.3838 0.2676 10.2492

Quadrupole moment

XX YY ZZ XY XZ YZ
-199.8433 -148.3973 -159.1667 -17.8378 -11.1216 -12.1516

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