GENERAL INFO

Title: 000145793
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/79052
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: -649.565358178 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4507 -5.5875 0.7131 6.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.6396 -87.0512 -91.2035 0.4975 0.3015 3.8364

JOB |

Energies

Energy Value Units
SCF Done: -649.565362563 Eh
Zero-point correction 0.240516 Eh
Thermal correction to Energy 0.252719 Eh
Thermal correction to Enthalpy 0.253663 Eh
Thermal correction to Gibbs Free Energy 0.202099 Eh
Sum of electronic and zero-point Energies -649.324846 Eh
Sum of electronic and thermal Energies -649.312644 Eh
Sum of electronic and thermal Enthalpies -649.311700 Eh
Sum of electronic and thermal Free Energies -649.363263 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.4052 -5.5904 0.8342 6.1428

Quadrupole moment

XX YY ZZ XY XZ YZ
-75.1846 -87.1110 -91.4441 -0.0831 0.5700 3.9343

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