GENERAL INFO

Title: 000175734
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107042
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 17 N 1 O 5
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: -973.239253102 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
10.2442 -0.0795 0.2918 10.2487

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.0069 -114.0094 -119.0837 0.3981 -0.5846 1.7121

JOB |

Energies

Energy Value Units
SCF Done: -973.239140376 Eh
Zero-point correction 0.292273 Eh
Thermal correction to Energy 0.309464 Eh
Thermal correction to Enthalpy 0.310408 Eh
Thermal correction to Gibbs Free Energy 0.247822 Eh
Sum of electronic and zero-point Energies -972.946868 Eh
Sum of electronic and thermal Energies -972.929677 Eh
Sum of electronic and thermal Enthalpies -972.928733 Eh
Sum of electronic and thermal Free Energies -972.991318 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-10.2422 -0.0349 -0.3446 10.2480

Quadrupole moment

XX YY ZZ XY XZ YZ
-135.9953 -113.4894 -119.6041 -0.2400 -0.6578 0.0873

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