GENERAL INFO

Title: 000097269
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/63677
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 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: -650.726453288 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.3160 2.4541 -0.5348 6.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.8426 -82.8887 -92.7639 14.5680 4.7562 -1.0540

JOB |

Energies

Energy Value Units
SCF Done: -650.726419333 Eh
Zero-point correction 0.260068 Eh
Thermal correction to Energy 0.274105 Eh
Thermal correction to Enthalpy 0.275049 Eh
Thermal correction to Gibbs Free Energy 0.218335 Eh
Sum of electronic and zero-point Energies -650.466352 Eh
Sum of electronic and thermal Energies -650.452315 Eh
Sum of electronic and thermal Enthalpies -650.451370 Eh
Sum of electronic and thermal Free Energies -650.508084 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-6.2872 2.5711 -0.2473 6.7971

Quadrupole moment

XX YY ZZ XY XZ YZ
-94.4409 -83.1913 -93.0188 14.5579 6.1762 -0.6852

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