GENERAL INFO

Title: 000031803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20044
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 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: -1130.07344382 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7242 -0.3512 -1.3684 2.2290

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.1952 -144.5397 -140.0305 -6.2236 -11.6382 4.4750

JOB |

Energies

Energy Value Units
SCF Done: -1130.07343762 Eh
Zero-point correction 0.388430 Eh
Thermal correction to Energy 0.411272 Eh
Thermal correction to Enthalpy 0.412216 Eh
Thermal correction to Gibbs Free Energy 0.334134 Eh
Sum of electronic and zero-point Energies -1129.685008 Eh
Sum of electronic and thermal Energies -1129.662166 Eh
Sum of electronic and thermal Enthalpies -1129.661222 Eh
Sum of electronic and thermal Free Energies -1129.739304 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8680 -0.6757 1.0108 2.2289

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.8201 -143.2399 -145.2697 10.4127 -7.0528 -2.9547

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