GENERAL INFO

Title: 000034566
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28085
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: -800.708333577 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2140 0.1177 -0.9432 1.5418

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.9555 -92.4987 -110.5960 -4.0072 0.9753 5.7291

JOB |

Energies

Energy Value Units
SCF Done: -800.708318531 Eh
Zero-point correction 0.248484 Eh
Thermal correction to Energy 0.265162 Eh
Thermal correction to Enthalpy 0.266106 Eh
Thermal correction to Gibbs Free Energy 0.202680 Eh
Sum of electronic and zero-point Energies -800.459834 Eh
Sum of electronic and thermal Energies -800.443157 Eh
Sum of electronic and thermal Enthalpies -800.442212 Eh
Sum of electronic and thermal Free Energies -800.505639 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2478 0.2298 -0.8763 1.5420

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8385 -93.1944 -110.0364 -3.9538 -0.2355 7.2611

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