GENERAL INFO

Title: 000037271
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/23287
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -820.903706425 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4299 -1.4229 -0.8531 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.5771 -89.9320 -102.7245 -4.8364 -10.2860 5.4006

JOB |

Energies

Energy Value Units
SCF Done: -820.903717407 Eh
Zero-point correction 0.255280 Eh
Thermal correction to Energy 0.271546 Eh
Thermal correction to Enthalpy 0.272491 Eh
Thermal correction to Gibbs Free Energy 0.208810 Eh
Sum of electronic and zero-point Energies -820.648437 Eh
Sum of electronic and thermal Energies -820.632171 Eh
Sum of electronic and thermal Enthalpies -820.631227 Eh
Sum of electronic and thermal Free Energies -820.694907 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5310 1.0859 1.2149 1.7138

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.2336 -94.0182 -99.0022 1.1764 11.6109 7.1033

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