GENERAL INFO

Title: 000044502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28721
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 18 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: -1130.31375697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4841 2.1124 -5.0977 6.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-149.3901 -148.4989 -146.6580 3.5689 -26.1279 3.1534

JOB |

Energies

Energy Value Units
SCF Done: -1130.31374097 Eh
Zero-point correction 0.401111 Eh
Thermal correction to Energy 0.427248 Eh
Thermal correction to Enthalpy 0.428192 Eh
Thermal correction to Gibbs Free Energy 0.341611 Eh
Sum of electronic and zero-point Energies -1129.912630 Eh
Sum of electronic and thermal Energies -1129.886493 Eh
Sum of electronic and thermal Enthalpies -1129.885549 Eh
Sum of electronic and thermal Free Energies -1129.972130 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.1581 2.9476 4.8244 6.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-145.9715 -147.3316 -152.8630 18.7907 19.5712 -2.0272

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