GENERAL INFO

Title: 000144797
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79791
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: -725.596410393 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5376 0.0462 0.0192 0.5399

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.9197 -88.5916 -105.0738 5.4532 1.0888 0.8704

JOB |

Energies

Energy Value Units
SCF Done: -725.596394353 Eh
Zero-point correction 0.244951 Eh
Thermal correction to Energy 0.260613 Eh
Thermal correction to Enthalpy 0.261557 Eh
Thermal correction to Gibbs Free Energy 0.200259 Eh
Sum of electronic and zero-point Energies -725.351443 Eh
Sum of electronic and thermal Energies -725.335782 Eh
Sum of electronic and thermal Enthalpies -725.334838 Eh
Sum of electronic and thermal Free Energies -725.396135 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5374 0.0541 0.0003 0.5401

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.8659 -88.4076 -105.1477 -5.5701 0.0099 -0.0332

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