GENERAL INFO

Title: 000186899
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/112208
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 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: -1281.38769791 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4255 0.9050 4.1668 6.1454

Quadrupole moment

XX YY ZZ XY XZ YZ
-170.5104 -162.1942 -161.1143 -11.6242 -19.8315 -14.4624

JOB |

Energies

Energy Value Units
SCF Done: -1281.38770867 Eh
Zero-point correction 0.405528 Eh
Thermal correction to Energy 0.430715 Eh
Thermal correction to Enthalpy 0.431659 Eh
Thermal correction to Gibbs Free Energy 0.350406 Eh
Sum of electronic and zero-point Energies -1280.982180 Eh
Sum of electronic and thermal Energies -1280.956994 Eh
Sum of electronic and thermal Enthalpies -1280.956050 Eh
Sum of electronic and thermal Free Energies -1281.037303 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.1940 1.2975 3.0203 6.1469

Quadrupole moment

XX YY ZZ XY XZ YZ
-180.9037 -151.1159 -160.8768 -2.6581 21.1122 7.3096

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