GENERAL INFO

Title: 000058544
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35298
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: -725.641465252 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.3899 -1.6764 1.3330 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.4150 -89.0207 -105.6638 -10.4827 4.3781 2.5385

JOB |

Energies

Energy Value Units
SCF Done: -725.641460294 Eh
Zero-point correction 0.249832 Eh
Thermal correction to Energy 0.264010 Eh
Thermal correction to Enthalpy 0.264954 Eh
Thermal correction to Gibbs Free Energy 0.207376 Eh
Sum of electronic and zero-point Energies -725.391628 Eh
Sum of electronic and thermal Energies -725.377450 Eh
Sum of electronic and thermal Enthalpies -725.376506 Eh
Sum of electronic and thermal Free Energies -725.434084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4541 1.6087 1.3946 2.1770

Quadrupole moment

XX YY ZZ XY XZ YZ
-91.0988 -88.2729 -106.0541 -10.0526 -4.7431 -1.9191

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