GENERAL INFO

Title: 000094875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/61448
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: -820.827298451 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7494 -0.8900 0.1025 5.8187

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.1061 -103.2646 -100.1676 -11.0210 0.4895 0.0001

JOB |

Energies

Energy Value Units
SCF Done: -820.827305862 Eh
Zero-point correction 0.252590 Eh
Thermal correction to Energy 0.269778 Eh
Thermal correction to Enthalpy 0.270722 Eh
Thermal correction to Gibbs Free Energy 0.204983 Eh
Sum of electronic and zero-point Energies -820.574716 Eh
Sum of electronic and thermal Energies -820.557528 Eh
Sum of electronic and thermal Enthalpies -820.556584 Eh
Sum of electronic and thermal Free Energies -820.622323 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7527 -0.8745 -0.0147 5.8188

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.0342 -103.3580 -100.1770 10.8464 -0.0929 0.0730

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