GENERAL INFO

Title: 000177823
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/104943
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -800.775971497 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.4240 -0.2323 -1.1166 3.6089

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.8261 -95.9005 -115.3144 1.0349 -4.4668 2.4205

JOB |

Energies

Energy Value Units
SCF Done: -800.775961057 Eh
Zero-point correction 0.249274 Eh
Thermal correction to Energy 0.265615 Eh
Thermal correction to Enthalpy 0.266559 Eh
Thermal correction to Gibbs Free Energy 0.204892 Eh
Sum of electronic and zero-point Energies -800.526687 Eh
Sum of electronic and thermal Energies -800.510346 Eh
Sum of electronic and thermal Enthalpies -800.509402 Eh
Sum of electronic and thermal Free Energies -800.571069 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.4400 0.0044 -1.0921 3.6092

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.7744 -99.4775 -111.4737 2.3032 4.2784 -7.7509

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