GENERAL INFO

Title: 000228477
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/142306
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: -669.445842718 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7372 -1.5603 0.0091 1.7257

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4169 -70.9163 -88.4250 -1.3103 -4.3069 0.4239

JOB |

Energies

Energy Value Units
SCF Done: -669.445845231 Eh
Zero-point correction 0.223099 Eh
Thermal correction to Energy 0.236785 Eh
Thermal correction to Enthalpy 0.237729 Eh
Thermal correction to Gibbs Free Energy 0.181858 Eh
Sum of electronic and zero-point Energies -669.222746 Eh
Sum of electronic and thermal Energies -669.209060 Eh
Sum of electronic and thermal Enthalpies -669.208116 Eh
Sum of electronic and thermal Free Energies -669.263987 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5342 1.6409 -0.0151 1.7258

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.4390 -70.8205 -88.2616 1.1465 4.1649 -1.1302

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