GENERAL INFO

Title: 000268977
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163981
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: -744.543885078 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
6.7614 2.8115 -2.3411 7.6877

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0895 -80.6433 -96.4259 -3.8312 5.1427 0.1189

JOB |

Energies

Energy Value Units
SCF Done: -744.543893542 Eh
Zero-point correction 0.227267 Eh
Thermal correction to Energy 0.242678 Eh
Thermal correction to Enthalpy 0.243622 Eh
Thermal correction to Gibbs Free Energy 0.184674 Eh
Sum of electronic and zero-point Energies -744.316626 Eh
Sum of electronic and thermal Energies -744.301216 Eh
Sum of electronic and thermal Enthalpies -744.300272 Eh
Sum of electronic and thermal Free Energies -744.359220 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.3788 -0.5915 2.0734 7.6874

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.8125 -78.5994 -96.8736 1.7997 -6.2836 -0.4605

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