GENERAL INFO

Title: 000092989
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59649
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 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: -975.441866016 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1359 -0.1966 0.6581 2.2436

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.5094 -129.0918 -118.7266 -10.8911 -7.0050 -9.2017

JOB |

Energies

Energy Value Units
SCF Done: -975.441928911 Eh
Zero-point correction 0.324022 Eh
Thermal correction to Energy 0.342451 Eh
Thermal correction to Enthalpy 0.343395 Eh
Thermal correction to Gibbs Free Energy 0.275935 Eh
Sum of electronic and zero-point Energies -975.117907 Eh
Sum of electronic and thermal Energies -975.099478 Eh
Sum of electronic and thermal Enthalpies -975.098534 Eh
Sum of electronic and thermal Free Energies -975.165994 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1515 0.2094 0.5966 2.2425

Quadrupole moment

XX YY ZZ XY XZ YZ
-142.1398 -134.4843 -113.4381 -12.9659 1.1222 1.6432

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