GENERAL INFO

Title: 000158070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/94757
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: -1240.90617849 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0891 -3.7475 2.2613 5.3572

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.0094 -161.2498 -161.4952 -11.7425 -2.7663 10.8785

JOB |

Energies

Energy Value Units
SCF Done: -1240.90618570 Eh
Zero-point correction 0.356190 Eh
Thermal correction to Energy 0.378867 Eh
Thermal correction to Enthalpy 0.379811 Eh
Thermal correction to Gibbs Free Energy 0.305108 Eh
Sum of electronic and zero-point Energies -1240.549996 Eh
Sum of electronic and thermal Energies -1240.527319 Eh
Sum of electronic and thermal Enthalpies -1240.526375 Eh
Sum of electronic and thermal Free Energies -1240.601078 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.9763 3.6533 -2.5473 5.3567

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.3488 -159.1188 -162.2718 12.8108 -0.1026 9.8073

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