GENERAL INFO

Title: 000004174
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/1473
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: -725.628690739 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2692 1.3372 -0.9466 2.0725

Quadrupole moment

XX YY ZZ XY XZ YZ
-113.8150 -99.6526 -98.0370 8.9272 -11.5143 7.5875

JOB |

Energies

Energy Value Units
SCF Done: -725.628657865 Eh
Zero-point correction 0.246367 Eh
Thermal correction to Energy 0.261461 Eh
Thermal correction to Enthalpy 0.262405 Eh
Thermal correction to Gibbs Free Energy 0.203393 Eh
Sum of electronic and zero-point Energies -725.382291 Eh
Sum of electronic and thermal Energies -725.367197 Eh
Sum of electronic and thermal Enthalpies -725.366252 Eh
Sum of electronic and thermal Free Energies -725.425265 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3205 -1.2586 0.9843 2.0728

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.8599 -98.2605 -98.0402 -8.1078 11.5797 6.9806

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