GENERAL INFO

Title: 000234640
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138047
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: -820.708849523 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.2443 -0.1036 3.4090 4.7072

Quadrupole moment

XX YY ZZ XY XZ YZ
-119.0182 -95.7087 -104.2552 -5.0411 1.1105 -6.4197

JOB |

Energies

Energy Value Units
SCF Done: -820.708898520 Eh
Zero-point correction 0.240742 Eh
Thermal correction to Energy 0.256541 Eh
Thermal correction to Enthalpy 0.257485 Eh
Thermal correction to Gibbs Free Energy 0.194431 Eh
Sum of electronic and zero-point Energies -820.468156 Eh
Sum of electronic and thermal Energies -820.452357 Eh
Sum of electronic and thermal Enthalpies -820.451413 Eh
Sum of electronic and thermal Free Energies -820.514468 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6614 -3.8436 0.5480 4.7071

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.1949 -104.0556 -97.8830 2.9440 -8.9829 -5.0491

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