GENERAL INFO

Title: 000161898
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/101463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 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: -1205.15241182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9353 1.3402 0.0145 5.1140

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.3664 -145.5882 -142.6909 -3.5108 11.6598 -2.6841

JOB |

Energies

Energy Value Units
SCF Done: -1205.15247191 Eh
Zero-point correction 0.390838 Eh
Thermal correction to Energy 0.417562 Eh
Thermal correction to Enthalpy 0.418506 Eh
Thermal correction to Gibbs Free Energy 0.333420 Eh
Sum of electronic and zero-point Energies -1204.761634 Eh
Sum of electronic and thermal Energies -1204.734910 Eh
Sum of electronic and thermal Enthalpies -1204.733966 Eh
Sum of electronic and thermal Free Energies -1204.819052 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8474 1.5718 -0.4267 5.1138

Quadrupole moment

XX YY ZZ XY XZ YZ
-150.2013 -146.7970 -143.3846 -2.7836 12.8884 -1.3251

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