GENERAL INFO

Title: 000038288
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25005
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 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: -1015.91740776 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.2395 1.5859 0.8769 7.4629

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.5843 -121.7267 -131.0889 8.8332 8.7915 -7.2754

JOB |

Energies

Energy Value Units
SCF Done: -1015.91734113 Eh
Zero-point correction 0.368557 Eh
Thermal correction to Energy 0.392057 Eh
Thermal correction to Enthalpy 0.393001 Eh
Thermal correction to Gibbs Free Energy 0.312842 Eh
Sum of electronic and zero-point Energies -1015.548784 Eh
Sum of electronic and thermal Energies -1015.525284 Eh
Sum of electronic and thermal Enthalpies -1015.524340 Eh
Sum of electronic and thermal Free Energies -1015.604499 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.4066 -0.4347 -0.7973 7.4621

Quadrupole moment

XX YY ZZ XY XZ YZ
-157.0050 -120.4576 -130.1441 -2.9202 -9.6922 -6.3398

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