GENERAL INFO

Title: 000050373
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/32958
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: -1093.26983969 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0535 1.0956 -2.2242 3.2194

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.4201 -123.9899 -150.6194 -8.0733 1.8171 -1.6785

JOB |

Energies

Energy Value Units
SCF Done: -1093.26973902 Eh
Zero-point correction 0.407647 Eh
Thermal correction to Energy 0.430258 Eh
Thermal correction to Enthalpy 0.431203 Eh
Thermal correction to Gibbs Free Energy 0.353824 Eh
Sum of electronic and zero-point Energies -1092.862093 Eh
Sum of electronic and thermal Energies -1092.839481 Eh
Sum of electronic and thermal Enthalpies -1092.838536 Eh
Sum of electronic and thermal Free Energies -1092.915915 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6423 1.6732 -2.2056 3.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.8459 -128.6397 -150.5449 -6.4210 2.9187 -0.8240

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