GENERAL INFO

Title: 000232547
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139048
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: -744.594099180 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1966 -2.0202 -0.3242 2.0555

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3405 -104.9712 -90.3211 4.3210 -2.2333 4.8664

JOB |

Energies

Energy Value Units
SCF Done: -744.594098221 Eh
Zero-point correction 0.227680 Eh
Thermal correction to Energy 0.242530 Eh
Thermal correction to Enthalpy 0.243474 Eh
Thermal correction to Gibbs Free Energy 0.184304 Eh
Sum of electronic and zero-point Energies -744.366419 Eh
Sum of electronic and thermal Energies -744.351568 Eh
Sum of electronic and thermal Enthalpies -744.350624 Eh
Sum of electronic and thermal Free Energies -744.409794 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2230 -2.0218 0.2975 2.0556

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.2843 -105.0039 -90.4571 -3.7399 -2.2611 -5.0668

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