GENERAL INFO

Title: /M062X Q_MA
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479003
Program: Gaussian 16 AS64L-G16RevC.02
Author: Kawa, Sebastian
Formula: C13H13NO2
Calculation type: Geometry optimization Minimum
Method(s): UM062X
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 1 2

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -708.127014909 Eh

Spin

S^2

S**2 before annihilation = 0.7594

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8981 1.3767 1.6994 12.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1550 -70.2905 -85.5770 -11.0902 1.0815 0.7793

JOB |

Energies

Energy Value Units
SCF Done: -708.127014909 Eh
Zero-point correction 0.237664 Eh
Thermal correction to Energy 0.251576 Eh
Thermal correction to Enthalpy 0.252520 Eh
Thermal correction to Gibbs Free Energy 0.194249 Eh
Sum of electronic and zero-point Energies -707.889351 Eh
Sum of electronic and thermal Energies -707.875439 Eh
Sum of electronic and thermal Enthalpies -707.874495 Eh
Sum of electronic and thermal Free Energies -707.932766 Eh

Spin

S^2

S**2 before annihilation = 0.7594

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.8981 1.3767 1.6994 12.0975

Quadrupole moment

XX YY ZZ XY XZ YZ
-38.1552 -70.2906 -85.5771 -11.0903 1.0815 0.7793

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