GENERAL INFO

Title: 000076151
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/47516
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 13 N 1 O 3
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: -744.571599886 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7593 -0.8152 0.6078 1.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-103.8333 -69.3645 -93.8407 4.8188 -3.4802 2.4496

JOB |

Energies

Energy Value Units
SCF Done: -744.571588488 Eh
Zero-point correction 0.227268 Eh
Thermal correction to Energy 0.241935 Eh
Thermal correction to Enthalpy 0.242879 Eh
Thermal correction to Gibbs Free Energy 0.183899 Eh
Sum of electronic and zero-point Energies -744.344320 Eh
Sum of electronic and thermal Energies -744.329653 Eh
Sum of electronic and thermal Enthalpies -744.328709 Eh
Sum of electronic and thermal Free Energies -744.387690 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9044 -0.6413 0.6180 1.2693

Quadrupole moment

XX YY ZZ XY XZ YZ
-100.9100 -72.1343 -94.0568 10.8166 -3.2020 2.5509

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