GENERAL INFO

Title: 000094040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -726.831572926 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2010 -1.5975 -1.5871 3.1489

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.5417 -102.3594 -95.3135 -6.5834 -8.7437 1.1823

JOB |

Energies

Energy Value Units
SCF Done: -726.831582508 Eh
Zero-point correction 0.272250 Eh
Thermal correction to Energy 0.286242 Eh
Thermal correction to Enthalpy 0.287186 Eh
Thermal correction to Gibbs Free Energy 0.231159 Eh
Sum of electronic and zero-point Energies -726.559333 Eh
Sum of electronic and thermal Energies -726.545341 Eh
Sum of electronic and thermal Enthalpies -726.544396 Eh
Sum of electronic and thermal Free Energies -726.600423 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.1665 1.6118 -1.6197 3.1488

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2431 -102.6161 -95.6640 -6.5278 8.5317 -0.8911

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