GENERAL INFO

Title: 000289700
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183185
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: -669.354252786 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1462 -1.7909 -0.0018 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5667 -84.3174 -91.8376 3.1445 0.0124 0.0121

JOB |

Energies

Energy Value Units
SCF Done: -669.354252767 Eh
Zero-point correction 0.221911 Eh
Thermal correction to Energy 0.236872 Eh
Thermal correction to Enthalpy 0.237817 Eh
Thermal correction to Gibbs Free Energy 0.177259 Eh
Sum of electronic and zero-point Energies -669.132342 Eh
Sum of electronic and thermal Energies -669.117380 Eh
Sum of electronic and thermal Enthalpies -669.116436 Eh
Sum of electronic and thermal Free Energies -669.176993 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1497 1.7906 -0.0012 1.7969

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.5975 -84.2140 -91.8376 -3.2589 -0.0119 -0.0005

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