GENERAL INFO

Title: 000164091
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/100705
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 1
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: -687.559998393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.7744 1.5143 1.3114 2.1477

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0867 -95.6622 -94.1059 7.2972 -1.1866 4.3437

JOB |

Energies

Energy Value Units
SCF Done: -687.560015680 Eh
Zero-point correction 0.243456 Eh
Thermal correction to Energy 0.256775 Eh
Thermal correction to Enthalpy 0.257719 Eh
Thermal correction to Gibbs Free Energy 0.204011 Eh
Sum of electronic and zero-point Energies -687.316560 Eh
Sum of electronic and thermal Energies -687.303241 Eh
Sum of electronic and thermal Enthalpies -687.302297 Eh
Sum of electronic and thermal Free Energies -687.356005 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8064 1.5236 1.2812 2.1478

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.4849 -96.1263 -94.3907 6.9426 -1.0014 4.3229

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