GENERAL INFO

Title: 000191375
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/115213
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1168.33119694 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5697 3.5731 -1.4783 3.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.6772 -144.5533 -143.4948 18.8628 -11.6291 -0.1439

JOB |

Energies

Energy Value Units
SCF Done: -1168.33119047 Eh
Zero-point correction 0.406311 Eh
Thermal correction to Energy 0.433630 Eh
Thermal correction to Enthalpy 0.434574 Eh
Thermal correction to Gibbs Free Energy 0.342966 Eh
Sum of electronic and zero-point Energies -1167.924880 Eh
Sum of electronic and thermal Energies -1167.897561 Eh
Sum of electronic and thermal Enthalpies -1167.896616 Eh
Sum of electronic and thermal Free Energies -1167.988224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5032 -3.5810 1.4836 3.9086

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.1187 -145.4381 -143.3994 -17.8946 12.2721 0.1961

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