GENERAL INFO

Title: 000080510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/50599
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 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: -593.262749526 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1407 1.6494 0.4806 1.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0754 -65.6700 -80.4903 -8.1331 0.8484 0.2013

JOB |

Energies

Energy Value Units
SCF Done: -593.262744626 Eh
Zero-point correction 0.214011 Eh
Thermal correction to Energy 0.225529 Eh
Thermal correction to Enthalpy 0.226473 Eh
Thermal correction to Gibbs Free Energy 0.176375 Eh
Sum of electronic and zero-point Energies -593.048733 Eh
Sum of electronic and thermal Energies -593.037216 Eh
Sum of electronic and thermal Enthalpies -593.036272 Eh
Sum of electronic and thermal Free Energies -593.086369 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1414 1.6316 -0.5381 1.7238

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0667 -65.7229 -80.4698 8.2875 0.4971 -0.6657

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