GENERAL INFO

Title: 000264159
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163304
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: -669.395378483 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1375 0.5146 3.1775 3.4140

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.4082 -81.8364 -93.2850 1.7232 15.5147 1.8492

JOB |

Energies

Energy Value Units
SCF Done: -669.395320648 Eh
Zero-point correction 0.223940 Eh
Thermal correction to Energy 0.237864 Eh
Thermal correction to Enthalpy 0.238808 Eh
Thermal correction to Gibbs Free Energy 0.182225 Eh
Sum of electronic and zero-point Energies -669.171381 Eh
Sum of electronic and thermal Energies -669.157457 Eh
Sum of electronic and thermal Enthalpies -669.156513 Eh
Sum of electronic and thermal Free Energies -669.213096 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0077 2.6929 -1.8413 3.4143

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.3672 -87.6355 -88.5321 -11.6592 9.8837 5.9679

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