GENERAL INFO

Title: 000059000
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/38000
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 16 N 2 O 1
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: -688.808027805 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-5.7455 -2.2246 -0.1233 6.1624

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.0194 -75.8208 -97.8161 -2.0398 5.2099 -3.4275

JOB |

Energies

Energy Value Units
SCF Done: -688.808000291 Eh
Zero-point correction 0.264050 Eh
Thermal correction to Energy 0.279899 Eh
Thermal correction to Enthalpy 0.280843 Eh
Thermal correction to Gibbs Free Energy 0.220689 Eh
Sum of electronic and zero-point Energies -688.543950 Eh
Sum of electronic and thermal Energies -688.528102 Eh
Sum of electronic and thermal Enthalpies -688.527158 Eh
Sum of electronic and thermal Free Energies -688.587312 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
5.7653 1.9337 -0.9972 6.1621

Quadrupole moment

XX YY ZZ XY XZ YZ
-109.5776 -74.8012 -97.4035 -0.9370 -3.8221 0.7705

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