GENERAL INFO

Title: 000043572
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29245
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: -1243.23607870 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7387 -0.3646 -4.2842 4.6379

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9023 -166.2194 -144.3466 -1.7033 -13.9599 -1.4629

JOB |

Energies

Energy Value Units
SCF Done: -1243.23595618 Eh
Zero-point correction 0.396093 Eh
Thermal correction to Energy 0.423406 Eh
Thermal correction to Enthalpy 0.424350 Eh
Thermal correction to Gibbs Free Energy 0.336090 Eh
Sum of electronic and zero-point Energies -1242.839863 Eh
Sum of electronic and thermal Energies -1242.812550 Eh
Sum of electronic and thermal Enthalpies -1242.811606 Eh
Sum of electronic and thermal Free Energies -1242.899867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0043 -1.6227 3.8559 4.6388

Quadrupole moment

XX YY ZZ XY XZ YZ
-136.8902 -163.2224 -147.5660 10.3075 -11.8873 -4.4680

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