GENERAL INFO

Title: 000039104
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26485
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -820.651582171 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6482 -3.4614 0.5926 3.8793

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.8460 -98.2909 -101.7509 1.2841 -0.1315 4.8941

JOB |

Energies

Energy Value Units
SCF Done: -820.651547982 Eh
Zero-point correction 0.239056 Eh
Thermal correction to Energy 0.254071 Eh
Thermal correction to Enthalpy 0.255015 Eh
Thermal correction to Gibbs Free Energy 0.193857 Eh
Sum of electronic and zero-point Energies -820.412492 Eh
Sum of electronic and thermal Energies -820.397477 Eh
Sum of electronic and thermal Enthalpies -820.396533 Eh
Sum of electronic and thermal Free Energies -820.457691 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7242 3.4363 0.5154 3.8790

Quadrupole moment

XX YY ZZ XY XZ YZ
-110.6656 -97.9729 -101.8886 1.1920 0.8726 -4.7158

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