GENERAL INFO

Title: 000292648
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/180978
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H13NO3
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: -820.573061741 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.3572 3.1257 2.5868 6.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.6322 -102.0250 -102.1712 -11.8413 -7.0583 3.2530

JOB |

Energies

Energy Value Units
SCF Done: -820.573077753 Eh
Zero-point correction 0.238461 Eh
Thermal correction to Energy 0.254369 Eh
Thermal correction to Enthalpy 0.255313 Eh
Thermal correction to Gibbs Free Energy 0.192366 Eh
Sum of electronic and zero-point Energies -820.334617 Eh
Sum of electronic and thermal Energies -820.318709 Eh
Sum of electronic and thermal Enthalpies -820.317765 Eh
Sum of electronic and thermal Free Energies -820.380712 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.6216 3.6241 -0.6517 6.7202

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.9477 -96.4881 -106.0300 -11.0671 4.2472 1.4614

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