GENERAL INFO

Title: 000006034
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/3911
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: -820.914513497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3945 -3.3385 -0.2067 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5765 -87.4885 -101.4381 -5.4535 0.1514 0.2802

JOB |

Energies

Energy Value Units
SCF Done: -820.914511044 Eh
Zero-point correction 0.252455 Eh
Thermal correction to Energy 0.270573 Eh
Thermal correction to Enthalpy 0.271518 Eh
Thermal correction to Gibbs Free Energy 0.204277 Eh
Sum of electronic and zero-point Energies -820.662056 Eh
Sum of electronic and thermal Energies -820.643938 Eh
Sum of electronic and thermal Enthalpies -820.642993 Eh
Sum of electronic and thermal Free Energies -820.710234 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1174 -3.6045 0.0106 4.7656

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8048 -86.2550 -101.4194 5.9738 -0.1173 -0.0503

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