GENERAL INFO

Title: 000020605
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/14783
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1244.45553001 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6974 3.0680 -1.4691 4.3413

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.9807 -156.3228 -154.3133 -5.1315 -3.1021 12.4376

JOB |

Energies

Energy Value Units
SCF Done: -1244.45549006 Eh
Zero-point correction 0.418630 Eh
Thermal correction to Energy 0.446084 Eh
Thermal correction to Enthalpy 0.447029 Eh
Thermal correction to Gibbs Free Energy 0.357447 Eh
Sum of electronic and zero-point Energies -1244.036860 Eh
Sum of electronic and thermal Energies -1244.009406 Eh
Sum of electronic and thermal Enthalpies -1244.008462 Eh
Sum of electronic and thermal Free Energies -1244.098043 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7549 0.1993 3.3497 4.3416

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.7923 -145.8885 -165.5125 4.9667 -2.4897 -8.0117

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