GENERAL INFO

Title: 000034565
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28070
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: -800.723403988 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4497 -3.1036 0.0367 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4562 -87.6666 -110.4229 -3.3098 -1.6134 -0.2560

JOB |

Energies

Energy Value Units
SCF Done: -800.723435926 Eh
Zero-point correction 0.249468 Eh
Thermal correction to Energy 0.265920 Eh
Thermal correction to Enthalpy 0.266864 Eh
Thermal correction to Gibbs Free Energy 0.204102 Eh
Sum of electronic and zero-point Energies -800.473968 Eh
Sum of electronic and thermal Energies -800.457516 Eh
Sum of electronic and thermal Enthalpies -800.456572 Eh
Sum of electronic and thermal Free Energies -800.519334 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5927 3.0795 0.0355 3.1362

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.6656 -87.8973 -110.4965 3.9327 0.1754 0.0396

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