GENERAL INFO

Title: 000288740
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183920
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: -820.884781165 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7958 4.9038 2.1641 6.0454

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5428 -91.2552 -103.2402 -0.1964 2.0943 -5.9910

JOB |

Energies

Energy Value Units
SCF Done: -820.884769982 Eh
Zero-point correction 0.253487 Eh
Thermal correction to Energy 0.270636 Eh
Thermal correction to Enthalpy 0.271580 Eh
Thermal correction to Gibbs Free Energy 0.208834 Eh
Sum of electronic and zero-point Energies -820.631283 Eh
Sum of electronic and thermal Energies -820.614134 Eh
Sum of electronic and thermal Enthalpies -820.613190 Eh
Sum of electronic and thermal Free Energies -820.675936 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.5050 4.2848 -2.4288 6.0452

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.7665 -91.1912 -104.0395 -0.1671 1.0016 5.9636

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