GENERAL INFO

Title: 000047862
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31003
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 26 N 2 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: -1223.61766145 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0136 0.3155 1.6174 4.3387

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.7845 -136.5878 -154.8134 11.4452 12.5623 -11.3426

JOB |

Energies

Energy Value Units
SCF Done: -1223.61763004 Eh
Zero-point correction 0.425588 Eh
Thermal correction to Energy 0.451730 Eh
Thermal correction to Enthalpy 0.452675 Eh
Thermal correction to Gibbs Free Energy 0.367505 Eh
Sum of electronic and zero-point Energies -1223.192042 Eh
Sum of electronic and thermal Energies -1223.165900 Eh
Sum of electronic and thermal Enthalpies -1223.164955 Eh
Sum of electronic and thermal Free Energies -1223.250125 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0039 0.0405 1.6702 4.3385

Quadrupole moment

XX YY ZZ XY XZ YZ
-154.6638 -135.2469 -155.0329 10.1661 -14.4077 10.9691

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