GENERAL INFO

Title: 000018969
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/13198
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 21 N 1 O 4
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: -1166.97025850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4586 2.2201 -0.8456 4.1960

Quadrupole moment

XX YY ZZ XY XZ YZ
-128.9174 -146.4958 -156.0190 -18.3346 -1.4881 -4.5887

JOB |

Energies

Energy Value Units
SCF Done: -1166.97022745 Eh
Zero-point correction 0.371727 Eh
Thermal correction to Energy 0.395298 Eh
Thermal correction to Enthalpy 0.396242 Eh
Thermal correction to Gibbs Free Energy 0.317046 Eh
Sum of electronic and zero-point Energies -1166.598501 Eh
Sum of electronic and thermal Energies -1166.574930 Eh
Sum of electronic and thermal Enthalpies -1166.573985 Eh
Sum of electronic and thermal Free Energies -1166.653181 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5800 1.9341 1.0219 4.1954

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0142 -144.0795 -155.8247 20.0828 -1.6723 3.9085

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