GENERAL INFO

Title: 000085472
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/54243
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 13 N 1 O 2
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: -745.557299321 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4131 -1.1908 -0.2197 1.2794

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.7638 -90.7174 -102.2542 -3.2555 0.1740 2.5332

JOB |

Energies

Energy Value Units
SCF Done: -745.557316764 Eh
Zero-point correction 0.235797 Eh
Thermal correction to Energy 0.249780 Eh
Thermal correction to Enthalpy 0.250725 Eh
Thermal correction to Gibbs Free Energy 0.194190 Eh
Sum of electronic and zero-point Energies -745.321520 Eh
Sum of electronic and thermal Energies -745.307536 Eh
Sum of electronic and thermal Enthalpies -745.306592 Eh
Sum of electronic and thermal Free Energies -745.363127 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5043 1.1727 0.0845 1.2793

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2926 -90.6953 -102.6493 2.9006 -0.6474 1.2420

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