GENERAL INFO

Title: 000203106
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -935.287628707 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5444 0.7582 1.3024 4.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3552 -114.8538 -112.6354 -10.4898 -2.6664 1.4069

JOB |

Energies

Energy Value Units
SCF Done: -935.287558299 Eh
Zero-point correction 0.287557 Eh
Thermal correction to Energy 0.306354 Eh
Thermal correction to Enthalpy 0.307298 Eh
Thermal correction to Gibbs Free Energy 0.236403 Eh
Sum of electronic and zero-point Energies -935.000001 Eh
Sum of electronic and thermal Energies -934.981205 Eh
Sum of electronic and thermal Enthalpies -934.980261 Eh
Sum of electronic and thermal Free Energies -935.051155 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.5922 0.9630 0.9528 4.7878

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6526 -114.5101 -113.2138 -10.0599 0.5652 1.4628

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