GENERAL INFO

Title: 000224595
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/130884
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: -669.396292140 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0844 -1.4435 -1.0139 1.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.0085 -82.6441 -92.2345 -14.3236 12.3801 -2.9115

JOB |

Energies

Energy Value Units
SCF Done: -669.396312873 Eh
Zero-point correction 0.224008 Eh
Thermal correction to Energy 0.237592 Eh
Thermal correction to Enthalpy 0.238536 Eh
Thermal correction to Gibbs Free Energy 0.183134 Eh
Sum of electronic and zero-point Energies -669.172305 Eh
Sum of electronic and thermal Energies -669.158721 Eh
Sum of electronic and thermal Enthalpies -669.157777 Eh
Sum of electronic and thermal Free Energies -669.213179 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0259 1.1129 -1.3709 1.7660

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.3566 -82.9171 -92.5400 -17.6398 -7.7572 0.0591

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