GENERAL INFO

Title: 000217832
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/131388
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C12H13NO2
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: -669.341964333 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2284 1.8907 -0.4531 2.9573

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.4889 -85.4224 -84.9247 -0.6920 3.0230 2.4649

JOB |

Energies

Energy Value Units
SCF Done: -669.341951439 Eh
Zero-point correction 0.220610 Eh
Thermal correction to Energy 0.235878 Eh
Thermal correction to Enthalpy 0.236822 Eh
Thermal correction to Gibbs Free Energy 0.176395 Eh
Sum of electronic and zero-point Energies -669.121341 Eh
Sum of electronic and thermal Energies -669.106074 Eh
Sum of electronic and thermal Enthalpies -669.105130 Eh
Sum of electronic and thermal Free Energies -669.165557 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2107 -1.6072 -1.1286 2.9570

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.6107 -83.8817 -86.6599 0.5193 -2.5202 -2.0046

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