GENERAL INFO

Title: 000118226
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90412
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 22 H 17 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: -1277.85121066 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3403 0.9676 2.9202 8.8896

Quadrupole moment

XX YY ZZ XY XZ YZ
-143.8268 -156.5381 -169.6702 1.2026 8.6194 -7.6276

JOB |

Energies

Energy Value Units
SCF Done: -1277.85122165 Eh
Zero-point correction 0.340512 Eh
Thermal correction to Energy 0.363780 Eh
Thermal correction to Enthalpy 0.364725 Eh
Thermal correction to Gibbs Free Energy 0.287482 Eh
Sum of electronic and zero-point Energies -1277.510709 Eh
Sum of electronic and thermal Energies -1277.487441 Eh
Sum of electronic and thermal Enthalpies -1277.486497 Eh
Sum of electronic and thermal Free Energies -1277.563740 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.3555 -1.2716 -2.7560 8.8897

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.7593 -156.3106 -169.5429 0.0739 -8.4789 -7.6702

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