GENERAL INFO

Title: 000150641
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/99814
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: -1239.54574164 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1763 3.3134 0.5218 3.9984

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.3151 -163.8161 -163.4090 -4.0963 -6.6294 5.7329

JOB |

Energies

Energy Value Units
SCF Done: -1239.54577845 Eh
Zero-point correction 0.401089 Eh
Thermal correction to Energy 0.427279 Eh
Thermal correction to Enthalpy 0.428224 Eh
Thermal correction to Gibbs Free Energy 0.340358 Eh
Sum of electronic and zero-point Energies -1239.144690 Eh
Sum of electronic and thermal Energies -1239.118499 Eh
Sum of electronic and thermal Enthalpies -1239.117555 Eh
Sum of electronic and thermal Free Energies -1239.205420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5790 1.4116 1.0870 3.9979

Quadrupole moment

XX YY ZZ XY XZ YZ
-162.3723 -153.2412 -165.4128 2.9304 -2.0715 -8.2150

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