GENERAL INFO

Title: 000197468
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117084
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 23 N 3 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: -1239.46703476 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.9889 4.3380 -0.0460 5.8934

Quadrupole moment

XX YY ZZ XY XZ YZ
-221.8046 -176.3962 -151.8430 8.2247 -6.1803 0.4989

JOB |

Energies

Energy Value Units
SCF Done: -1239.46700538 Eh
Zero-point correction 0.399532 Eh
Thermal correction to Energy 0.425908 Eh
Thermal correction to Enthalpy 0.426852 Eh
Thermal correction to Gibbs Free Energy 0.336167 Eh
Sum of electronic and zero-point Energies -1239.067473 Eh
Sum of electronic and thermal Energies -1239.041097 Eh
Sum of electronic and thermal Enthalpies -1239.040153 Eh
Sum of electronic and thermal Free Energies -1239.130838 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.9686 3.1611 0.2329 5.8935

Quadrupole moment

XX YY ZZ XY XZ YZ
-226.0919 -173.1482 -151.8735 5.0163 -5.7620 1.3841

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