GENERAL INFO

Title: 000148155
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/80414
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -725.694040537 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4261 -0.3485 -0.4029 3.4672

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.9873 -73.8280 -107.2781 1.9382 1.5447 1.7042

JOB |

Energies

Energy Value Units
SCF Done: -725.694039018 Eh
Zero-point correction 0.247097 Eh
Thermal correction to Energy 0.262174 Eh
Thermal correction to Enthalpy 0.263118 Eh
Thermal correction to Gibbs Free Energy 0.206088 Eh
Sum of electronic and zero-point Energies -725.446942 Eh
Sum of electronic and thermal Energies -725.431865 Eh
Sum of electronic and thermal Enthalpies -725.430921 Eh
Sum of electronic and thermal Free Energies -725.487951 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4168 -0.4269 0.4045 3.4671

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.3517 -73.7755 -107.3002 -1.2622 1.4713 -1.5047

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