GENERAL INFO

Title: 000169160
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/102918
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 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: -649.526969410 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5387 -1.9419 0.8973 3.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-76.9733 -73.8990 -93.9029 2.4555 5.5227 2.3693

JOB |

Energies

Energy Value Units
SCF Done: -649.526971581 Eh
Zero-point correction 0.238158 Eh
Thermal correction to Energy 0.251284 Eh
Thermal correction to Enthalpy 0.252228 Eh
Thermal correction to Gibbs Free Energy 0.198634 Eh
Sum of electronic and zero-point Energies -649.288813 Eh
Sum of electronic and thermal Energies -649.275688 Eh
Sum of electronic and thermal Enthalpies -649.274744 Eh
Sum of electronic and thermal Free Energies -649.328338 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5664 -1.8796 0.9496 3.3198

Quadrupole moment

XX YY ZZ XY XZ YZ
-77.0919 -73.6288 -94.0903 2.7034 5.4543 1.8885

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