GENERAL INFO

Title: 000108055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/84605
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: -593.302421847 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9118 -1.7638 1.5803 2.5377

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.4694 -69.3697 -81.4611 1.4097 -2.0114 3.9007

JOB |

Energies

Energy Value Units
SCF Done: -593.302359299 Eh
Zero-point correction 0.211628 Eh
Thermal correction to Energy 0.224476 Eh
Thermal correction to Enthalpy 0.225420 Eh
Thermal correction to Gibbs Free Energy 0.172162 Eh
Sum of electronic and zero-point Energies -593.090731 Eh
Sum of electronic and thermal Energies -593.077883 Eh
Sum of electronic and thermal Enthalpies -593.076939 Eh
Sum of electronic and thermal Free Energies -593.130197 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8351 -1.8919 1.4716 2.5382

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.7024 -69.5490 -81.4550 0.9336 -1.4294 4.2634

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