GENERAL INFO

Title: 000232070
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/139463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO2
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: -707.484051737 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5580 5.2163 -0.0084 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.0872 -86.4766 -98.6221 9.7072 -0.0151 -0.0123

JOB |

Energies

Energy Value Units
SCF Done: -707.484060580 Eh
Zero-point correction 0.229616 Eh
Thermal correction to Energy 0.243400 Eh
Thermal correction to Enthalpy 0.244344 Eh
Thermal correction to Gibbs Free Energy 0.188709 Eh
Sum of electronic and zero-point Energies -707.254445 Eh
Sum of electronic and thermal Energies -707.240661 Eh
Sum of electronic and thermal Enthalpies -707.239716 Eh
Sum of electronic and thermal Free Energies -707.295352 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.5256 -5.2259 0.0003 5.4440

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.9156 -86.9006 -98.6223 -9.5987 0.0034 0.0004

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