GENERAL INFO

Title: 000043631
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/29203
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 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: -1245.49992101 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3147 0.5018 1.1185 1.2656

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1798 -144.2290 -179.2573 1.6266 3.0978 -1.7210

JOB |

Energies

Energy Value Units
SCF Done: -1245.49990822 Eh
Zero-point correction 0.427640 Eh
Thermal correction to Energy 0.454424 Eh
Thermal correction to Enthalpy 0.455369 Eh
Thermal correction to Gibbs Free Energy 0.367448 Eh
Sum of electronic and zero-point Energies -1245.072269 Eh
Sum of electronic and thermal Energies -1245.045484 Eh
Sum of electronic and thermal Enthalpies -1245.044540 Eh
Sum of electronic and thermal Free Energies -1245.132461 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3156 0.5156 1.1121 1.2658

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.2229 -144.3239 -179.1220 1.4457 3.7846 -1.8815

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