GENERAL INFO

Title: 000277940
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/177330
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: -669.443824405 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8495 -0.0001 0.0001 1.8495

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.1019 -100.4174 -86.4650 0.0006 -0.0009 5.8255

JOB |

Energies

Energy Value Units
SCF Done: -669.443794798 Eh
Zero-point correction 0.223858 Eh
Thermal correction to Energy 0.237511 Eh
Thermal correction to Enthalpy 0.238455 Eh
Thermal correction to Gibbs Free Energy 0.182847 Eh
Sum of electronic and zero-point Energies -669.219937 Eh
Sum of electronic and thermal Energies -669.206284 Eh
Sum of electronic and thermal Enthalpies -669.205340 Eh
Sum of electronic and thermal Free Energies -669.260948 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8501 0.0001 0.0001 1.8501

Quadrupole moment

XX YY ZZ XY XZ YZ
-69.2578 -97.6173 -89.2646 0.0003 0.0000 -8.0730

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