GENERAL INFO

Title: 000250080
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157941
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: -593.257409459 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4862 -2.4825 1.1918 2.7963

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.6558 -76.5834 -76.2758 -2.0977 1.4461 0.4304

JOB |

Energies

Energy Value Units
SCF Done: -593.257348871 Eh
Zero-point correction 0.213885 Eh
Thermal correction to Energy 0.225822 Eh
Thermal correction to Enthalpy 0.226767 Eh
Thermal correction to Gibbs Free Energy 0.174788 Eh
Sum of electronic and zero-point Energies -593.043464 Eh
Sum of electronic and thermal Energies -593.031526 Eh
Sum of electronic and thermal Enthalpies -593.030582 Eh
Sum of electronic and thermal Free Energies -593.082561 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1499 -2.6356 0.9222 2.7964

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.4553 -77.3630 -75.8649 1.5070 1.1180 0.3124

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