GENERAL INFO

Title: 000172564
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/107793
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 15 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: -858.931157041 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9807 0.7174 2.3430 2.6394

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2469 -99.4010 -100.8014 4.1063 -1.9066 -0.6913

JOB |

Energies

Energy Value Units
SCF Done: -858.931196846 Eh
Zero-point correction 0.257205 Eh
Thermal correction to Energy 0.275268 Eh
Thermal correction to Enthalpy 0.276212 Eh
Thermal correction to Gibbs Free Energy 0.207500 Eh
Sum of electronic and zero-point Energies -858.673992 Eh
Sum of electronic and thermal Energies -858.655929 Eh
Sum of electronic and thermal Enthalpies -858.654984 Eh
Sum of electronic and thermal Free Energies -858.723697 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9134 1.1354 2.2005 2.6393

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9999 -100.0765 -100.5706 3.7528 -2.3520 -0.7194

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