GENERAL INFO

Title: 000236026
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/136746
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: -744.533989829 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.3227 1.6089 1.7176 3.3066

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.0358 -98.5022 -94.2172 4.1183 -4.4533 -6.3339

JOB |

Energies

Energy Value Units
SCF Done: -744.534008743 Eh
Zero-point correction 0.224496 Eh
Thermal correction to Energy 0.240709 Eh
Thermal correction to Enthalpy 0.241653 Eh
Thermal correction to Gibbs Free Energy 0.179075 Eh
Sum of electronic and zero-point Energies -744.309513 Eh
Sum of electronic and thermal Energies -744.293300 Eh
Sum of electronic and thermal Enthalpies -744.292355 Eh
Sum of electronic and thermal Free Energies -744.354933 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2982 -1.0023 -2.1559 3.3067

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.9178 -94.4554 -98.7065 -5.3944 2.2936 -6.1502

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