GENERAL INFO

Title: 000222464
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/129888
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H15NO2
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: -670.636389456 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4326 2.1516 0.1241 3.2500

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.2331 -96.2669 -90.5448 0.9973 -3.0615 -2.4912

JOB |

Energies

Energy Value Units
SCF Done: -670.636379990 Eh
Zero-point correction 0.243479 Eh
Thermal correction to Energy 0.258399 Eh
Thermal correction to Enthalpy 0.259343 Eh
Thermal correction to Gibbs Free Energy 0.200535 Eh
Sum of electronic and zero-point Energies -670.392901 Eh
Sum of electronic and thermal Energies -670.377981 Eh
Sum of electronic and thermal Enthalpies -670.377037 Eh
Sum of electronic and thermal Free Energies -670.435845 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6121 1.9226 -0.2106 3.2502

Quadrupole moment

XX YY ZZ XY XZ YZ
-62.3282 -97.3068 -90.1116 -2.7332 -0.4473 -0.3661

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