GENERAL INFO

Title: 000181679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/106019
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 H 17 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: -936.297999597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3260 -1.1438 -0.3530 1.7864

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9006 -98.0542 -118.1686 24.3398 4.2105 2.9488

JOB |

Energies

Energy Value Units
SCF Done: -936.297993859 Eh
Zero-point correction 0.291461 Eh
Thermal correction to Energy 0.311231 Eh
Thermal correction to Enthalpy 0.312176 Eh
Thermal correction to Gibbs Free Energy 0.241704 Eh
Sum of electronic and zero-point Energies -936.006532 Eh
Sum of electronic and thermal Energies -935.986762 Eh
Sum of electronic and thermal Enthalpies -935.985818 Eh
Sum of electronic and thermal Free Energies -936.056289 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0233 -1.4469 0.2223 1.7860

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8022 -87.3121 -118.6360 -17.9784 2.2392 -1.2358

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