GENERAL INFO

Title: 000130842
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/75495
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 23 H 25 N 3 O 5
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: -1430.07121534 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.5450 2.0824 -3.0651 7.5211

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.7238 -180.4301 -175.9417 -17.1731 -0.9415 4.9858

JOB |

Energies

Energy Value Units
SCF Done: -1430.07114131 Eh
Zero-point correction 0.445452 Eh
Thermal correction to Energy 0.474813 Eh
Thermal correction to Enthalpy 0.475757 Eh
Thermal correction to Gibbs Free Energy 0.376920 Eh
Sum of electronic and zero-point Energies -1429.625689 Eh
Sum of electronic and thermal Energies -1429.596329 Eh
Sum of electronic and thermal Enthalpies -1429.595384 Eh
Sum of electronic and thermal Free Energies -1429.694221 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.4975 -1.1637 -3.6052 7.5213

Quadrupole moment

XX YY ZZ XY XZ YZ
-123.4460 -178.9972 -181.2180 -2.4730 5.3065 6.6186

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