GENERAL INFO

Title: 000279621
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/175269
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: -669.384617903 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.3825 -1.5159 1.9126 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.5185 -68.7560 -91.4900 7.8894 2.7873 -1.2092

JOB |

Energies

Energy Value Units
SCF Done: -669.384647206 Eh
Zero-point correction 0.223236 Eh
Thermal correction to Energy 0.236937 Eh
Thermal correction to Enthalpy 0.237882 Eh
Thermal correction to Gibbs Free Energy 0.182224 Eh
Sum of electronic and zero-point Energies -669.161411 Eh
Sum of electronic and thermal Energies -669.147710 Eh
Sum of electronic and thermal Enthalpies -669.146766 Eh
Sum of electronic and thermal Free Energies -669.202423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.1613 -2.1971 -1.6049 4.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-84.2596 -71.2343 -91.4312 -9.7692 3.8307 -1.5347

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