GENERAL INFO

Title: 000031092
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/20420
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 12 H 16 N 2 O 2
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: -725.903498418 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7627 1.3670 -0.1176 1.5698

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.0782 -97.5913 -92.6069 12.4187 9.4673 2.9434

JOB |

Energies

Energy Value Units
SCF Done: -725.903502556 Eh
Zero-point correction 0.264152 Eh
Thermal correction to Energy 0.279668 Eh
Thermal correction to Enthalpy 0.280612 Eh
Thermal correction to Gibbs Free Energy 0.219533 Eh
Sum of electronic and zero-point Energies -725.639350 Eh
Sum of electronic and thermal Energies -725.623834 Eh
Sum of electronic and thermal Enthalpies -725.622890 Eh
Sum of electronic and thermal Free Energies -725.683970 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7290 -0.7789 1.1518 1.5700

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.9060 -90.8146 -98.2228 -14.7716 2.5165 2.0527

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