GENERAL INFO

Title: 000033367
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/21891
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: -820.816051218 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.9317 4.5961 -2.0248 7.7723

Quadrupole moment

XX YY ZZ XY XZ YZ
-105.3597 -88.7360 -103.7085 3.6554 4.2266 1.1173

JOB |

Energies

Energy Value Units
SCF Done: -820.816030631 Eh
Zero-point correction 0.250494 Eh
Thermal correction to Energy 0.268778 Eh
Thermal correction to Enthalpy 0.269723 Eh
Thermal correction to Gibbs Free Energy 0.202691 Eh
Sum of electronic and zero-point Energies -820.565536 Eh
Sum of electronic and thermal Energies -820.547252 Eh
Sum of electronic and thermal Enthalpies -820.546308 Eh
Sum of electronic and thermal Free Energies -820.613340 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.8778 -4.8196 1.6218 7.7722

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.7258 -89.1062 -104.5454 -3.9662 -3.3742 2.3324

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