GENERAL INFO

Title: 000253423
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/155809
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: -593.273598962 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6208 4.2370 -0.8318 5.0510

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.6213 -84.3977 -77.1673 -9.6165 4.8421 -1.4884

JOB |

Energies

Energy Value Units
SCF Done: -593.273625123 Eh
Zero-point correction 0.211954 Eh
Thermal correction to Energy 0.224255 Eh
Thermal correction to Enthalpy 0.225199 Eh
Thermal correction to Gibbs Free Energy 0.172898 Eh
Sum of electronic and zero-point Energies -593.061672 Eh
Sum of electronic and thermal Energies -593.049371 Eh
Sum of electronic and thermal Enthalpies -593.048426 Eh
Sum of electronic and thermal Free Energies -593.100727 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2121 -4.4870 -0.7001 5.0514

Quadrupole moment

XX YY ZZ XY XZ YZ
-70.7887 -86.7036 -77.5070 -8.9045 -4.3545 1.2126

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