GENERAL INFO

Title: 000057781
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35774
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 23 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: -1243.26465320 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8777 3.8942 1.1235 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-146.5583 -161.2319 -154.0329 -25.3945 9.5205 -4.7778

JOB |

Energies

Energy Value Units
SCF Done: -1243.26461396 Eh
Zero-point correction 0.401992 Eh
Thermal correction to Energy 0.426064 Eh
Thermal correction to Enthalpy 0.427008 Eh
Thermal correction to Gibbs Free Energy 0.346197 Eh
Sum of electronic and zero-point Energies -1242.862622 Eh
Sum of electronic and thermal Energies -1242.838550 Eh
Sum of electronic and thermal Enthalpies -1242.837606 Eh
Sum of electronic and thermal Free Energies -1242.918417 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7636 -4.0031 -0.7680 4.1470

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.0448 -164.8261 -154.1761 24.8982 -11.2155 -2.4076

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