GENERAL INFO

Title: 000126198
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65610
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 23 N 1 O 4
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: -1092.01485794 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4244 0.5987 1.7702 1.9163

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.3776 -121.1092 -144.1954 -20.5054 2.3747 7.3360

JOB |

Energies

Energy Value Units
SCF Done: -1092.01478564 Eh
Zero-point correction 0.382989 Eh
Thermal correction to Energy 0.406543 Eh
Thermal correction to Enthalpy 0.407487 Eh
Thermal correction to Gibbs Free Energy 0.328786 Eh
Sum of electronic and zero-point Energies -1091.631797 Eh
Sum of electronic and thermal Energies -1091.608242 Eh
Sum of electronic and thermal Enthalpies -1091.607298 Eh
Sum of electronic and thermal Free Energies -1091.685999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3880 0.7688 -1.7121 1.9165

Quadrupole moment

XX YY ZZ XY XZ YZ
-151.2854 -126.0923 -145.3904 24.1010 3.3611 -6.8741

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