GENERAL INFO

Title: 000214174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/128108
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: -670.565290597 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9308 -0.0330 -0.7505 1.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.4561 -88.0648 -92.0139 0.9144 -2.0124 1.6935

JOB |

Energies

Energy Value Units
SCF Done: -670.565322960 Eh
Zero-point correction 0.244822 Eh
Thermal correction to Energy 0.258968 Eh
Thermal correction to Enthalpy 0.259912 Eh
Thermal correction to Gibbs Free Energy 0.205133 Eh
Sum of electronic and zero-point Energies -670.320501 Eh
Sum of electronic and thermal Energies -670.306355 Eh
Sum of electronic and thermal Enthalpies -670.305411 Eh
Sum of electronic and thermal Free Energies -670.360189 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9482 -0.0690 0.7259 1.1962

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.2908 -88.1529 -91.8892 -1.6665 1.7167 1.8699

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