GENERAL INFO

Title: 000248141
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/150755
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO4
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: -820.931516907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6937 -2.2537 -3.1205 6.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.8979 -113.6285 -104.2434 -1.2394 -8.6570 -5.3785

JOB |

Energies

Energy Value Units
SCF Done: -820.931500752 Eh
Zero-point correction 0.256014 Eh
Thermal correction to Energy 0.271817 Eh
Thermal correction to Enthalpy 0.272761 Eh
Thermal correction to Gibbs Free Energy 0.211353 Eh
Sum of electronic and zero-point Energies -820.675486 Eh
Sum of electronic and thermal Energies -820.659684 Eh
Sum of electronic and thermal Enthalpies -820.658739 Eh
Sum of electronic and thermal Free Energies -820.720148 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.2405 -2.1364 -1.9305 6.8728

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.8048 -116.4660 -103.4561 -1.2167 -6.7642 -3.3692

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