GENERAL INFO

Title: 000026576
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/16903
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 3
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: -954.441000748 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6570 2.2729 -0.7712 3.5806

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.5872 -126.2488 -124.9458 -13.1095 17.6906 -1.2525

JOB |

Energies

Energy Value Units
SCF Done: -954.441005284 Eh
Zero-point correction 0.310424 Eh
Thermal correction to Energy 0.331095 Eh
Thermal correction to Enthalpy 0.332040 Eh
Thermal correction to Gibbs Free Energy 0.258386 Eh
Sum of electronic and zero-point Energies -954.130581 Eh
Sum of electronic and thermal Energies -954.109910 Eh
Sum of electronic and thermal Enthalpies -954.108966 Eh
Sum of electronic and thermal Free Energies -954.182619 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6963 2.2315 0.7553 3.5805

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2861 -126.0423 -125.4599 12.2355 16.7728 0.9016

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