GENERAL INFO

Title: 000264021
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167251
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: -820.858382599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3732 0.3151 -0.2042 3.3940

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.8473 -100.4198 -101.3110 8.2714 3.8665 4.7464

JOB |

Energies

Energy Value Units
SCF Done: -820.858344691 Eh
Zero-point correction 0.252948 Eh
Thermal correction to Energy 0.270232 Eh
Thermal correction to Enthalpy 0.271176 Eh
Thermal correction to Gibbs Free Energy 0.207270 Eh
Sum of electronic and zero-point Energies -820.605397 Eh
Sum of electronic and thermal Energies -820.588113 Eh
Sum of electronic and thermal Enthalpies -820.587169 Eh
Sum of electronic and thermal Free Energies -820.651074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3356 -0.5305 0.3320 3.3938

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.4457 -99.7493 -100.9720 -9.9764 -2.0056 4.4495

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