GENERAL INFO

Title: 000052457
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/33936
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: -1169.30641396 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5044 0.5471 -1.6119 2.2718

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9336 -141.1670 -151.7689 -10.0845 15.3499 -10.7370

JOB |

Energies

Energy Value Units
SCF Done: -1169.30644443 Eh
Zero-point correction 0.414220 Eh
Thermal correction to Energy 0.441057 Eh
Thermal correction to Enthalpy 0.442001 Eh
Thermal correction to Gibbs Free Energy 0.353684 Eh
Sum of electronic and zero-point Energies -1168.892224 Eh
Sum of electronic and thermal Energies -1168.865388 Eh
Sum of electronic and thermal Enthalpies -1168.864443 Eh
Sum of electronic and thermal Free Energies -1168.952760 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5824 -0.9334 1.3356 2.2714

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7641 -136.6499 -157.9525 13.8806 -10.1218 -5.6182

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