GENERAL INFO

Title: 000198329
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120425
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 19 H 25 N 3 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: -1202.60090241 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4949 -2.1389 -0.0033 4.9779

Quadrupole moment

XX YY ZZ XY XZ YZ
-139.7865 -145.1644 -151.5161 -18.5495 5.7628 1.3611

JOB |

Energies

Energy Value Units
SCF Done: -1202.60087228 Eh
Zero-point correction 0.418759 Eh
Thermal correction to Energy 0.442693 Eh
Thermal correction to Enthalpy 0.443637 Eh
Thermal correction to Gibbs Free Energy 0.363738 Eh
Sum of electronic and zero-point Energies -1202.182113 Eh
Sum of electronic and thermal Energies -1202.158180 Eh
Sum of electronic and thermal Enthalpies -1202.157236 Eh
Sum of electronic and thermal Free Energies -1202.237134 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7074 1.5561 0.4510 4.9784

Quadrupole moment

XX YY ZZ XY XZ YZ
-134.5699 -149.2414 -151.4801 -15.9516 -9.0831 -1.0352

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