GENERAL INFO

Title: 000242178
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/146233
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: -820.650646844 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3728 -3.6733 0.2115 8.2399

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.6349 -101.7459 -104.4094 10.5928 7.7256 -0.6038

JOB |

Energies

Energy Value Units
SCF Done: -820.650608104 Eh
Zero-point correction 0.239097 Eh
Thermal correction to Energy 0.254708 Eh
Thermal correction to Enthalpy 0.255652 Eh
Thermal correction to Gibbs Free Energy 0.194004 Eh
Sum of electronic and zero-point Energies -820.411511 Eh
Sum of electronic and thermal Energies -820.395900 Eh
Sum of electronic and thermal Enthalpies -820.394956 Eh
Sum of electronic and thermal Free Energies -820.456604 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-7.3330 -3.7347 0.4142 8.2397

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5536 -101.1631 -102.7378 12.3824 1.5936 1.0806

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