GENERAL INFO

Title: 000152155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/98960
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: -745.556956092 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7039 0.9949 -0.0164 1.2189

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.8045 -90.9763 -102.2351 2.6266 0.5827 -3.4602

JOB |

Energies

Energy Value Units
SCF Done: -745.556942509 Eh
Zero-point correction 0.235811 Eh
Thermal correction to Energy 0.250652 Eh
Thermal correction to Enthalpy 0.251596 Eh
Thermal correction to Gibbs Free Energy 0.192632 Eh
Sum of electronic and zero-point Energies -745.321132 Eh
Sum of electronic and thermal Energies -745.306290 Eh
Sum of electronic and thermal Enthalpies -745.305346 Eh
Sum of electronic and thermal Free Energies -745.364311 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7428 0.9610 -0.1011 1.2188

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.6276 -90.4595 -102.8467 -2.3231 0.9549 2.1519

Report data Creative Commons License
This HTML file Creative Commons License