GENERAL INFO

Title: 000185125
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/111469
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 21 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: -1128.90085888 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0408 0.1413 -0.4034 1.1252

Quadrupole moment

XX YY ZZ XY XZ YZ
-130.9784 -131.1564 -148.0183 -23.2833 -8.4849 -6.6037

JOB |

Energies

Energy Value Units
SCF Done: -1128.90086356 Eh
Zero-point correction 0.367979 Eh
Thermal correction to Energy 0.391205 Eh
Thermal correction to Enthalpy 0.392149 Eh
Thermal correction to Gibbs Free Energy 0.316674 Eh
Sum of electronic and zero-point Energies -1128.532885 Eh
Sum of electronic and thermal Energies -1128.509658 Eh
Sum of electronic and thermal Enthalpies -1128.508714 Eh
Sum of electronic and thermal Free Energies -1128.584190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0399 0.1717 0.3938 1.1251

Quadrupole moment

XX YY ZZ XY XZ YZ
-129.5735 -132.0411 -148.3985 23.0292 -8.4968 6.7242

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