GENERAL INFO

Title: 000244321
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C18H21NO6
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: -1203.12196261 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9578 2.4807 5.3571 6.6031

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.5589 -114.5210 -165.7789 -0.1529 7.5133 0.4172

JOB |

Energies

Energy Value Units
SCF Done: -1203.12196311 Eh
Zero-point correction 0.362427 Eh
Thermal correction to Energy 0.387690 Eh
Thermal correction to Enthalpy 0.388634 Eh
Thermal correction to Gibbs Free Energy 0.302687 Eh
Sum of electronic and zero-point Energies -1202.759536 Eh
Sum of electronic and thermal Energies -1202.734273 Eh
Sum of electronic and thermal Enthalpies -1202.733329 Eh
Sum of electronic and thermal Free Energies -1202.819276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.7605 -2.1101 -4.9999 6.6025

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.1249 -117.3825 -166.3130 -6.3940 -2.7958 -8.2615

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