GENERAL INFO

Title: 000034559
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/28080
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: -725.596863309 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8993 -0.6149 -0.0372 1.9967

Quadrupole moment

XX YY ZZ XY XZ YZ
-80.0874 -88.9123 -105.0737 4.3739 0.7056 1.0220

JOB |

Energies

Energy Value Units
SCF Done: -725.596882706 Eh
Zero-point correction 0.244847 Eh
Thermal correction to Energy 0.260570 Eh
Thermal correction to Enthalpy 0.261514 Eh
Thermal correction to Gibbs Free Energy 0.199817 Eh
Sum of electronic and zero-point Energies -725.352036 Eh
Sum of electronic and thermal Energies -725.336313 Eh
Sum of electronic and thermal Enthalpies -725.335368 Eh
Sum of electronic and thermal Free Energies -725.397066 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8879 0.6489 0.0428 1.9968

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9864 -88.7936 -105.1348 4.4546 0.3823 -0.0021

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