GENERAL INFO

Title: 000273299
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170639
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H13NO2
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: -593.324368077 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.1840 1.3648 0.0982 4.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.6620 -71.4289 -80.5262 -7.5166 -0.1013 0.0590

JOB |

Energies

Energy Value Units
SCF Done: -593.324369560 Eh
Zero-point correction 0.210844 Eh
Thermal correction to Energy 0.224633 Eh
Thermal correction to Enthalpy 0.225577 Eh
Thermal correction to Gibbs Free Energy 0.170990 Eh
Sum of electronic and zero-point Energies -593.113526 Eh
Sum of electronic and thermal Energies -593.099737 Eh
Sum of electronic and thermal Enthalpies -593.098792 Eh
Sum of electronic and thermal Free Energies -593.153380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.1737 -1.3993 -0.0083 4.4020

Quadrupole moment

XX YY ZZ XY XZ YZ
-57.1575 -71.6147 -80.5208 -7.4453 0.0434 -0.0013

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