GENERAL INFO

Title: 000125966
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65741
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 25 N 1 O 6
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: -1319.58837218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.2202 3.1783 0.9391 4.6209

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7790 -151.7531 -157.0434 -8.0087 9.9796 8.5911

JOB |

Energies

Energy Value Units
SCF Done: -1319.58834827 Eh
Zero-point correction 0.426535 Eh
Thermal correction to Energy 0.451979 Eh
Thermal correction to Enthalpy 0.452923 Eh
Thermal correction to Gibbs Free Energy 0.372351 Eh
Sum of electronic and zero-point Energies -1319.161814 Eh
Sum of electronic and thermal Energies -1319.136369 Eh
Sum of electronic and thermal Enthalpies -1319.135425 Eh
Sum of electronic and thermal Free Energies -1319.215997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6499 -2.7875 0.5090 4.6207

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.4663 -148.5169 -159.1216 -6.3450 -12.0308 -5.4681

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