GENERAL INFO

Title: 000158826
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/96823
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 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: -1169.28826085 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1847 -1.1654 -0.2892 1.2149

Quadrupole moment

XX YY ZZ XY XZ YZ
-137.9358 -141.8344 -155.3421 -1.9716 4.8388 0.1948

JOB |

Energies

Energy Value Units
SCF Done: -1169.28821953 Eh
Zero-point correction 0.417054 Eh
Thermal correction to Energy 0.441059 Eh
Thermal correction to Enthalpy 0.442003 Eh
Thermal correction to Gibbs Free Energy 0.363943 Eh
Sum of electronic and zero-point Energies -1168.871166 Eh
Sum of electronic and thermal Energies -1168.847161 Eh
Sum of electronic and thermal Enthalpies -1168.846217 Eh
Sum of electronic and thermal Free Energies -1168.924276 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1339 1.1745 0.2811 1.2151

Quadrupole moment

XX YY ZZ XY XZ YZ
-138.0363 -141.8230 -155.4185 2.0232 -4.7227 -0.1041

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