GENERAL INFO

Title: 000276798
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174451
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: -744.579138038 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6473 2.4744 -0.0004 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0298 -96.0468 -97.3464 -2.9760 0.0031 -0.0010

JOB |

Energies

Energy Value Units
SCF Done: -744.579133772 Eh
Zero-point correction 0.225797 Eh
Thermal correction to Energy 0.241775 Eh
Thermal correction to Enthalpy 0.242719 Eh
Thermal correction to Gibbs Free Energy 0.181187 Eh
Sum of electronic and zero-point Energies -744.353336 Eh
Sum of electronic and thermal Energies -744.337359 Eh
Sum of electronic and thermal Enthalpies -744.336415 Eh
Sum of electronic and thermal Free Energies -744.397946 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6400 2.4822 0.0001 3.6236

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.9054 -96.0651 -97.3464 -3.0888 0.0017 -0.0002

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