GENERAL INFO

Title: 000035436
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/24429
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 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: -899.361984405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6141 4.6264 -1.6364 6.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4149 -120.4763 -115.4921 34.8188 -4.0090 -5.6334

JOB |

Energies

Energy Value Units
SCF Done: -899.361978184 Eh
Zero-point correction 0.309673 Eh
Thermal correction to Energy 0.329587 Eh
Thermal correction to Enthalpy 0.330531 Eh
Thermal correction to Gibbs Free Energy 0.258796 Eh
Sum of electronic and zero-point Energies -899.052305 Eh
Sum of electronic and thermal Energies -899.032392 Eh
Sum of electronic and thermal Enthalpies -899.031447 Eh
Sum of electronic and thermal Free Energies -899.103182 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.6498 4.6432 -1.4803 6.7358

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4250 -119.8632 -115.7656 34.4043 -2.8228 -5.9719

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