GENERAL INFO

Title: 000096680
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/64098
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 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: -762.746733584 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9806 0.8344 -0.0144 1.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.8018 -99.0242 -101.8175 -8.1354 -1.9360 -4.7860

JOB |

Energies

Energy Value Units
SCF Done: -762.746735251 Eh
Zero-point correction 0.245283 Eh
Thermal correction to Energy 0.261107 Eh
Thermal correction to Enthalpy 0.262051 Eh
Thermal correction to Gibbs Free Energy 0.200386 Eh
Sum of electronic and zero-point Energies -762.501452 Eh
Sum of electronic and thermal Energies -762.485628 Eh
Sum of electronic and thermal Enthalpies -762.484684 Eh
Sum of electronic and thermal Free Energies -762.546349 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9826 0.8322 0.0065 1.2876

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4284 -99.0111 -101.9696 8.1200 -1.9515 4.7698

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