GENERAL INFO

Title: 000268029
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/164713
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H13NO
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: -632.332569227 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0106 4.3124 -0.5395 4.7886

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8399 -84.0167 -92.9036 22.1979 -6.6141 -0.7030

JOB |

Energies

Energy Value Units
SCF Done: -632.332535574 Eh
Zero-point correction 0.227162 Eh
Thermal correction to Energy 0.240012 Eh
Thermal correction to Enthalpy 0.240957 Eh
Thermal correction to Gibbs Free Energy 0.185156 Eh
Sum of electronic and zero-point Energies -632.105374 Eh
Sum of electronic and thermal Energies -632.092523 Eh
Sum of electronic and thermal Enthalpies -632.091579 Eh
Sum of electronic and thermal Free Energies -632.147380 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0351 4.3277 0.2479 4.7887

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.8984 -83.7803 -92.9294 -22.3373 -5.0765 0.2519

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