GENERAL INFO

Title: 000289080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183670
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO3
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: -744.563352945 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2950 -3.9267 1.9944 4.9662

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.9926 -99.8060 -91.0452 -8.7139 -1.8419 7.8864

JOB |

Energies

Energy Value Units
SCF Done: -744.563419574 Eh
Zero-point correction 0.226704 Eh
Thermal correction to Energy 0.242329 Eh
Thermal correction to Enthalpy 0.243273 Eh
Thermal correction to Gibbs Free Energy 0.180572 Eh
Sum of electronic and zero-point Energies -744.336715 Eh
Sum of electronic and thermal Energies -744.321090 Eh
Sum of electronic and thermal Enthalpies -744.320146 Eh
Sum of electronic and thermal Free Energies -744.382847 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.7913 -3.2969 -2.4508 4.9666

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.5551 -94.0488 -94.2226 9.1476 -0.0719 -7.1588

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