GENERAL INFO

Title: 000273063
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170777
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C13H14N2O
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: -687.579495286 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7665 7.3902 0.8080 8.8310

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6116 -108.6663 -95.8328 6.3084 2.8831 -2.9860

JOB |

Energies

Energy Value Units
SCF Done: -687.579500054 Eh
Zero-point correction 0.243860 Eh
Thermal correction to Energy 0.257288 Eh
Thermal correction to Enthalpy 0.258232 Eh
Thermal correction to Gibbs Free Energy 0.202316 Eh
Sum of electronic and zero-point Energies -687.335640 Eh
Sum of electronic and thermal Energies -687.322212 Eh
Sum of electronic and thermal Enthalpies -687.321268 Eh
Sum of electronic and thermal Free Energies -687.377184 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8967 -7.2679 -1.0897 8.8311

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.3840 -109.1958 -95.2168 8.5411 -1.3119 -0.9343

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