GENERAL INFO

Title: 000289277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183553
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H25NO5
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: -1244.46926735 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2466 4.4450 0.9021 5.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.8017 -164.5773 -154.7820 -2.2567 8.1698 -7.4616

JOB |

Energies

Energy Value Units
SCF Done: -1244.46923380 Eh
Zero-point correction 0.424143 Eh
Thermal correction to Energy 0.449136 Eh
Thermal correction to Enthalpy 0.450080 Eh
Thermal correction to Gibbs Free Energy 0.368455 Eh
Sum of electronic and zero-point Energies -1244.045091 Eh
Sum of electronic and thermal Energies -1244.020098 Eh
Sum of electronic and thermal Enthalpies -1244.019154 Eh
Sum of electronic and thermal Free Energies -1244.100779 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2523 -4.4952 -0.5720 5.5778

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.7125 -166.2793 -153.6913 1.8076 -8.3260 -6.7204

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