GENERAL INFO

Title: 000203105
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120928
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: -973.302376474 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3488 1.2106 0.9743 4.6181

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.9773 -118.4434 -116.9957 -12.1567 0.6274 2.3496

JOB |

Energies

Energy Value Units
SCF Done: -973.302351569 Eh
Zero-point correction 0.293181 Eh
Thermal correction to Energy 0.311268 Eh
Thermal correction to Enthalpy 0.312212 Eh
Thermal correction to Gibbs Free Energy 0.244485 Eh
Sum of electronic and zero-point Energies -973.009171 Eh
Sum of electronic and thermal Energies -972.991084 Eh
Sum of electronic and thermal Enthalpies -972.990140 Eh
Sum of electronic and thermal Free Energies -973.057867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4142 -1.1329 -0.7482 4.6182

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.6362 -119.0296 -117.2739 10.6977 -2.3725 2.1211

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