GENERAL INFO

Title: 000124736
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90617
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: -800.803570798 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1218 -2.3237 -0.8251 2.7090

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.7809 -115.3096 -98.4285 -11.1827 0.5866 -5.7686

JOB |

Energies

Energy Value Units
SCF Done: -800.803559074 Eh
Zero-point correction 0.251234 Eh
Thermal correction to Energy 0.267323 Eh
Thermal correction to Enthalpy 0.268268 Eh
Thermal correction to Gibbs Free Energy 0.207042 Eh
Sum of electronic and zero-point Energies -800.552325 Eh
Sum of electronic and thermal Energies -800.536236 Eh
Sum of electronic and thermal Enthalpies -800.535291 Eh
Sum of electronic and thermal Free Energies -800.596517 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0233 2.2286 -1.1514 2.7092

Quadrupole moment

XX YY ZZ XY XZ YZ
-121.1620 -114.5754 -100.2615 -11.0987 1.5436 8.3286

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