GENERAL INFO

Title: 000179411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/110175
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: -1243.23918597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6825 1.2611 1.2425 2.4424

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.4915 -148.6902 -148.1542 1.2239 -0.6514 -5.4518

JOB |

Energies

Energy Value Units
SCF Done: -1243.23920159 Eh
Zero-point correction 0.399242 Eh
Thermal correction to Energy 0.424148 Eh
Thermal correction to Enthalpy 0.425093 Eh
Thermal correction to Gibbs Free Energy 0.345359 Eh
Sum of electronic and zero-point Energies -1242.839959 Eh
Sum of electronic and thermal Energies -1242.815053 Eh
Sum of electronic and thermal Enthalpies -1242.814109 Eh
Sum of electronic and thermal Free Energies -1242.893842 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7653 -1.1717 1.2136 2.4418

Quadrupole moment

XX YY ZZ XY XZ YZ
-156.7160 -148.2130 -148.4091 1.1750 0.7437 5.3379

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