GENERAL INFO

Title: 000125587
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/65907
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: -820.866936094 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5753 -1.7229 4.4578 4.8137

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3099 -107.4614 -109.3449 -3.4268 -9.7831 -3.7279

JOB |

Energies

Energy Value Units
SCF Done: -820.866935787 Eh
Zero-point correction 0.251809 Eh
Thermal correction to Energy 0.269467 Eh
Thermal correction to Enthalpy 0.270411 Eh
Thermal correction to Gibbs Free Energy 0.205949 Eh
Sum of electronic and zero-point Energies -820.615127 Eh
Sum of electronic and thermal Energies -820.597469 Eh
Sum of electronic and thermal Enthalpies -820.596525 Eh
Sum of electronic and thermal Free Energies -820.660987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6404 2.9702 -3.7333 4.8136

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2816 -105.3355 -112.8751 -0.5932 8.3092 -3.0262

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