GENERAL INFO

Title: 000037764
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/25316
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: -593.280068850 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7491 -2.8482 0.6422 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.8354 -69.7365 -81.7816 -10.4228 -2.5731 0.0713

JOB |

Energies

Energy Value Units
SCF Done: -593.280063436 Eh
Zero-point correction 0.212419 Eh
Thermal correction to Energy 0.224492 Eh
Thermal correction to Enthalpy 0.225436 Eh
Thermal correction to Gibbs Free Energy 0.175150 Eh
Sum of electronic and zero-point Energies -593.067645 Eh
Sum of electronic and thermal Energies -593.055572 Eh
Sum of electronic and thermal Enthalpies -593.054627 Eh
Sum of electronic and thermal Free Energies -593.104914 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7105 2.8530 0.6642 3.0142

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5956 -70.0794 -81.8249 -10.5960 2.3764 0.0577

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