GENERAL INFO

Title: 000028079
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18114
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 20 H 25 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: -1240.59900995 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7794 -5.2224 0.1747 7.0814

Quadrupole moment

XX YY ZZ XY XZ YZ
-126.3946 -156.6247 -158.7593 -3.4037 -2.2359 5.7524

JOB |

Energies

Energy Value Units
SCF Done: -1240.59899052 Eh
Zero-point correction 0.420257 Eh
Thermal correction to Energy 0.447245 Eh
Thermal correction to Enthalpy 0.448189 Eh
Thermal correction to Gibbs Free Energy 0.360096 Eh
Sum of electronic and zero-point Energies -1240.178733 Eh
Sum of electronic and thermal Energies -1240.151745 Eh
Sum of electronic and thermal Enthalpies -1240.150801 Eh
Sum of electronic and thermal Free Energies -1240.238895 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.6125 5.2870 -0.9561 7.0811

Quadrupole moment

XX YY ZZ XY XZ YZ
-127.3317 -159.3577 -156.2396 -2.4881 3.0444 -5.6650

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