GENERAL INFO

Title: 000039987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25921
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: -1093.24649725 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7422 2.3341 4.2009 5.5331

Quadrupole moment

XX YY ZZ XY XZ YZ
-117.7004 -142.5381 -156.3282 -6.6263 7.0343 -4.2093

JOB |

Energies

Energy Value Units
SCF Done: -1093.24648705 Eh
Zero-point correction 0.402349 Eh
Thermal correction to Energy 0.427897 Eh
Thermal correction to Enthalpy 0.428842 Eh
Thermal correction to Gibbs Free Energy 0.343812 Eh
Sum of electronic and zero-point Energies -1092.844138 Eh
Sum of electronic and thermal Energies -1092.818590 Eh
Sum of electronic and thermal Enthalpies -1092.817646 Eh
Sum of electronic and thermal Free Energies -1092.902675 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.0739 3.1265 3.3739 5.5324

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.6797 -154.4140 -144.9448 -3.3209 3.3962 -4.6209

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