GENERAL INFO

Title: 000148234
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80375
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: -820.647191555 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4793 4.5080 1.5213 4.7819

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.6549 -101.2824 -106.0117 10.2998 -2.1751 -7.5126

JOB |

Energies

Energy Value Units
SCF Done: -820.647221455 Eh
Zero-point correction 0.236476 Eh
Thermal correction to Energy 0.253365 Eh
Thermal correction to Enthalpy 0.254309 Eh
Thermal correction to Gibbs Free Energy 0.189968 Eh
Sum of electronic and zero-point Energies -820.410745 Eh
Sum of electronic and thermal Energies -820.393857 Eh
Sum of electronic and thermal Enthalpies -820.392912 Eh
Sum of electronic and thermal Free Energies -820.457253 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.3695 4.3153 -2.0258 4.7814

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.7081 -100.1859 -107.2091 -9.4922 -2.3623 7.2647

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