GENERAL INFO

Title: 000202918
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/121027
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: -820.682967515 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3520 -0.1497 0.9821 1.6778

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.9554 -97.3655 -107.0632 -4.6418 6.9017 -3.1281

JOB |

Energies

Energy Value Units
SCF Done: -820.682958748 Eh
Zero-point correction 0.240027 Eh
Thermal correction to Energy 0.255743 Eh
Thermal correction to Enthalpy 0.256687 Eh
Thermal correction to Gibbs Free Energy 0.196021 Eh
Sum of electronic and zero-point Energies -820.442932 Eh
Sum of electronic and thermal Energies -820.427216 Eh
Sum of electronic and thermal Enthalpies -820.426272 Eh
Sum of electronic and thermal Free Energies -820.486938 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3497 -0.2888 -0.9532 1.6774

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.3251 -96.5495 -107.7451 5.6037 6.0958 2.1293

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