GENERAL INFO

Title: 000086805
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/58381
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 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: -1093.21980244 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8553 3.5863 -3.5128 5.3519

Quadrupole moment

XX YY ZZ XY XZ YZ
-112.6311 -136.7628 -141.3835 15.8968 15.2955 3.3638

JOB |

Energies

Energy Value Units
SCF Done: -1093.21980082 Eh
Zero-point correction 0.404416 Eh
Thermal correction to Energy 0.428176 Eh
Thermal correction to Enthalpy 0.429120 Eh
Thermal correction to Gibbs Free Energy 0.349272 Eh
Sum of electronic and zero-point Energies -1092.815385 Eh
Sum of electronic and thermal Energies -1092.791625 Eh
Sum of electronic and thermal Enthalpies -1092.790681 Eh
Sum of electronic and thermal Free Energies -1092.870529 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8402 4.4623 2.3130 5.3524

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.8947 -139.9688 -142.0314 -9.3180 17.3957 -2.7644

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