GENERAL INFO

Title: 000148263
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80401
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 20 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: 1 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1241.26685543 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0238 -3.2543 -1.1725 4.0076

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8094 -122.8343 -146.5661 -9.5544 3.5288 -2.2885

JOB |

Energies

Energy Value Units
SCF Done: -1241.26684770 Eh
Zero-point correction 0.368255 Eh
Thermal correction to Energy 0.392486 Eh
Thermal correction to Enthalpy 0.393430 Eh
Thermal correction to Gibbs Free Energy 0.314514 Eh
Sum of electronic and zero-point Energies -1240.898593 Eh
Sum of electronic and thermal Energies -1240.874362 Eh
Sum of electronic and thermal Enthalpies -1240.873418 Eh
Sum of electronic and thermal Free Energies -1240.952334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9232 3.2438 1.1402 3.9397

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.4585 -123.1145 -146.7503 7.6517 -3.8286 -1.2944

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