GENERAL INFO

Title: 000207701
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123394
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 14 N 2 O 2
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: -762.642949143 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8392 3.3234 -0.3722 3.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8938 -100.2107 -104.1950 -2.0669 0.8687 -3.5430

JOB |

Energies

Energy Value Units
SCF Done: -762.642928398 Eh
Zero-point correction 0.242333 Eh
Thermal correction to Energy 0.259378 Eh
Thermal correction to Enthalpy 0.260323 Eh
Thermal correction to Gibbs Free Energy 0.195887 Eh
Sum of electronic and zero-point Energies -762.400596 Eh
Sum of electronic and thermal Energies -762.383550 Eh
Sum of electronic and thermal Enthalpies -762.382606 Eh
Sum of electronic and thermal Free Energies -762.447041 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8128 3.3500 -0.2397 3.8165

Quadrupole moment

XX YY ZZ XY XZ YZ
-64.8378 -99.7461 -104.5418 -1.8812 0.0004 -3.3754

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