GENERAL INFO

Title: 000274322
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169966
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: -744.561353460 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8971 -4.9537 0.7235 5.0860

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.5162 -82.3942 -96.6280 1.8206 -0.3835 -2.1857

JOB |

Energies

Energy Value Units
SCF Done: -744.561358038 Eh
Zero-point correction 0.227990 Eh
Thermal correction to Energy 0.243142 Eh
Thermal correction to Enthalpy 0.244086 Eh
Thermal correction to Gibbs Free Energy 0.184168 Eh
Sum of electronic and zero-point Energies -744.333368 Eh
Sum of electronic and thermal Energies -744.318216 Eh
Sum of electronic and thermal Enthalpies -744.317272 Eh
Sum of electronic and thermal Free Energies -744.377190 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9586 4.9950 0.0084 5.0861

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2064 -82.0651 -96.9565 -2.5545 -0.0171 -0.0250

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