GENERAL INFO

Title: 000250255
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157607
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: -820.927697406 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8838 0.4876 -0.2334 3.9212

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.0350 -95.0867 -100.4063 16.7958 -0.2943 9.1261

JOB |

Energies

Energy Value Units
SCF Done: -820.927727723 Eh
Zero-point correction 0.254192 Eh
Thermal correction to Energy 0.271531 Eh
Thermal correction to Enthalpy 0.272475 Eh
Thermal correction to Gibbs Free Energy 0.205527 Eh
Sum of electronic and zero-point Energies -820.673536 Eh
Sum of electronic and thermal Energies -820.656197 Eh
Sum of electronic and thermal Enthalpies -820.655252 Eh
Sum of electronic and thermal Free Energies -820.722201 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.8989 0.2073 -0.3547 3.9205

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.8382 -90.4753 -106.3073 15.8125 -6.4476 4.8519

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