GENERAL INFO

Title: 000294936
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185864
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: -820.927478139 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4859 -2.4071 -0.0013 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9661 -98.6634 -92.4634 -1.0754 -0.0141 0.0018

JOB |

Energies

Energy Value Units
SCF Done: -820.927478629 Eh
Zero-point correction 0.253081 Eh
Thermal correction to Energy 0.269434 Eh
Thermal correction to Enthalpy 0.270379 Eh
Thermal correction to Gibbs Free Energy 0.206983 Eh
Sum of electronic and zero-point Energies -820.674397 Eh
Sum of electronic and thermal Energies -820.658044 Eh
Sum of electronic and thermal Enthalpies -820.657100 Eh
Sum of electronic and thermal Free Energies -820.720496 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4951 2.4014 -0.0032 2.8288

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.4892 -98.6048 -92.4634 -0.6612 0.0148 0.0034

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