GENERAL INFO

Title: /M062X Q_MA_PRC
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/479047
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: -708.065436430 Eh

Spin

S^2

S**2 before annihilation = 0.7640

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7932 1.4643 1.1308 11.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7452 -67.0243 -90.2241 -0.8923 -0.1652 2.7280

JOB |

Energies

Energy Value Units
SCF Done: -708.065436430 Eh
Zero-point correction 0.234915 Eh
Thermal correction to Energy 0.250367 Eh
Thermal correction to Enthalpy 0.251311 Eh
Thermal correction to Gibbs Free Energy 0.186698 Eh
Sum of electronic and zero-point Energies -707.830522 Eh
Sum of electronic and thermal Energies -707.815070 Eh
Sum of electronic and thermal Enthalpies -707.814126 Eh
Sum of electronic and thermal Free Energies -707.878738 Eh

Spin

S^2

S**2 before annihilation = 0.7640

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
11.7932 1.4643 1.1308 11.9374

Quadrupole moment

XX YY ZZ XY XZ YZ
-2.7452 -67.0243 -90.2241 -0.8923 -0.1652 2.7281

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