GENERAL INFO

Title: 000182266
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115027
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 19 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: -1240.90975344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8501 3.9820 0.0224 4.0718

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.0840 -151.1541 -157.0626 5.1824 -3.0366 0.5601

JOB |

Energies

Energy Value Units
SCF Done: -1240.90981557 Eh
Zero-point correction 0.354783 Eh
Thermal correction to Energy 0.377964 Eh
Thermal correction to Enthalpy 0.378908 Eh
Thermal correction to Gibbs Free Energy 0.301396 Eh
Sum of electronic and zero-point Energies -1240.555032 Eh
Sum of electronic and thermal Energies -1240.531851 Eh
Sum of electronic and thermal Enthalpies -1240.530907 Eh
Sum of electronic and thermal Free Energies -1240.608420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1805 -3.8920 0.1991 4.0719

Quadrupole moment

XX YY ZZ XY XZ YZ
-144.5449 -149.9537 -156.9886 6.5925 2.8400 0.0327

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