GENERAL INFO

Title: 000017928
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19237
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: -820.710462026 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0629 0.6834 -1.9209 2.0398

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.6107 -102.5678 -106.9401 -13.3092 3.5580 -4.6589

JOB |

Energies

Energy Value Units
SCF Done: -820.710464028 Eh
Zero-point correction 0.242638 Eh
Thermal correction to Energy 0.257181 Eh
Thermal correction to Enthalpy 0.258125 Eh
Thermal correction to Gibbs Free Energy 0.200698 Eh
Sum of electronic and zero-point Energies -820.467826 Eh
Sum of electronic and thermal Energies -820.453283 Eh
Sum of electronic and thermal Enthalpies -820.452339 Eh
Sum of electronic and thermal Free Energies -820.509766 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0674 -0.6298 -1.9392 2.0400

Quadrupole moment

XX YY ZZ XY XZ YZ
-125.8363 -102.5705 -106.7338 -13.0596 -4.0329 4.8476

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