GENERAL INFO

Title: 000275136
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/192154
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: -707.441782268 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2824 -1.4159 1.6695 3.1625

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4789 -83.5556 -89.7791 -4.4183 4.6184 -3.6531

JOB |

Energies

Energy Value Units
SCF Done: -707.441789987 Eh
Zero-point correction 0.229165 Eh
Thermal correction to Energy 0.243853 Eh
Thermal correction to Enthalpy 0.244798 Eh
Thermal correction to Gibbs Free Energy 0.183923 Eh
Sum of electronic and zero-point Energies -707.212625 Eh
Sum of electronic and thermal Energies -707.197937 Eh
Sum of electronic and thermal Enthalpies -707.196992 Eh
Sum of electronic and thermal Free Energies -707.257867 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3887 2.2926 -1.6792 3.1630

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2706 -88.1358 -90.8478 6.1532 -4.8986 -0.7327

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