GENERAL INFO

Title: 000134748
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72320
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 21 H 27 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: -1245.64939604 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0888 -2.6417 -1.6117 3.7335

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2075 -150.5961 -156.6847 -6.5098 0.9240 5.2632

JOB |

Energies

Energy Value Units
SCF Done: -1245.64936955 Eh
Zero-point correction 0.440693 Eh
Thermal correction to Energy 0.468570 Eh
Thermal correction to Enthalpy 0.469515 Eh
Thermal correction to Gibbs Free Energy 0.380866 Eh
Sum of electronic and zero-point Energies -1245.208677 Eh
Sum of electronic and thermal Energies -1245.180799 Eh
Sum of electronic and thermal Enthalpies -1245.179855 Eh
Sum of electronic and thermal Free Energies -1245.268504 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9232 2.9306 -1.2849 3.7334

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.8457 -148.7723 -157.8726 -6.0775 -1.8110 -4.4288

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