GENERAL INFO

Title: 000185284
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111181
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 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: -1242.06313205 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2467 -2.4643 -0.4129 2.5108

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5666 -157.8140 -158.3502 2.4402 -3.3440 -3.7811

JOB |

Energies

Energy Value Units
SCF Done: -1242.06311407 Eh
Zero-point correction 0.378915 Eh
Thermal correction to Energy 0.400235 Eh
Thermal correction to Enthalpy 0.401180 Eh
Thermal correction to Gibbs Free Energy 0.330318 Eh
Sum of electronic and zero-point Energies -1241.684199 Eh
Sum of electronic and thermal Energies -1241.662879 Eh
Sum of electronic and thermal Enthalpies -1241.661935 Eh
Sum of electronic and thermal Free Energies -1241.732797 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2251 -2.4670 0.4094 2.5109

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.5326 -157.8427 -158.3787 -2.6694 -3.1164 3.7445

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