GENERAL INFO

Title: 000273800
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170323
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: -669.434506452 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1105 -2.5291 -2.1841 3.3435

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5027 -78.7819 -88.2562 0.8915 -4.7900 2.0116

JOB |

Energies

Energy Value Units
SCF Done: -669.434507273 Eh
Zero-point correction 0.224835 Eh
Thermal correction to Energy 0.238371 Eh
Thermal correction to Enthalpy 0.239315 Eh
Thermal correction to Gibbs Free Energy 0.183283 Eh
Sum of electronic and zero-point Energies -669.209672 Eh
Sum of electronic and thermal Energies -669.196136 Eh
Sum of electronic and thermal Enthalpies -669.195192 Eh
Sum of electronic and thermal Free Energies -669.251224 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.1590 2.6759 1.9987 3.3437

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3142 -78.5309 -89.4072 -0.1020 3.9546 1.5596

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