GENERAL INFO

Title: 000134111
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/67989
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 22 N 2 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: -1297.41945164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7700 -5.2856 -3.0530 6.3554

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.5442 -155.5204 -160.3551 -2.4552 -6.7100 4.9330

JOB |

Energies

Energy Value Units
SCF Done: -1297.41946103 Eh
Zero-point correction 0.395013 Eh
Thermal correction to Energy 0.420936 Eh
Thermal correction to Enthalpy 0.421881 Eh
Thermal correction to Gibbs Free Energy 0.333188 Eh
Sum of electronic and zero-point Energies -1297.024448 Eh
Sum of electronic and thermal Energies -1296.998525 Eh
Sum of electronic and thermal Enthalpies -1296.997580 Eh
Sum of electronic and thermal Free Energies -1297.086273 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1719 5.2427 2.8611 6.3552

Quadrupole moment

XX YY ZZ XY XZ YZ
-177.1253 -156.1900 -160.9265 0.5769 6.1003 4.8942

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