GENERAL INFO

Title: 000142032
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/72913
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: -593.286550972 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5269 -2.3071 1.4024 2.7508

Quadrupole moment

XX YY ZZ XY XZ YZ
-61.2658 -75.7189 -79.8196 16.9941 -0.8570 3.3570

JOB |

Energies

Energy Value Units
SCF Done: -593.286537672 Eh
Zero-point correction 0.211102 Eh
Thermal correction to Energy 0.224296 Eh
Thermal correction to Enthalpy 0.225240 Eh
Thermal correction to Gibbs Free Energy 0.171040 Eh
Sum of electronic and zero-point Energies -593.075435 Eh
Sum of electronic and thermal Energies -593.062242 Eh
Sum of electronic and thermal Enthalpies -593.061297 Eh
Sum of electronic and thermal Free Energies -593.115498 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5980 2.2725 1.4302 2.7509

Quadrupole moment

XX YY ZZ XY XZ YZ
-60.2009 -76.6604 -79.9044 16.3774 0.9396 -3.2550

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