GENERAL INFO

Title: 000041501
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/27378
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 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: -802.040242226 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3128 2.0190 1.3575 2.7646

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.2568 -99.9991 -106.3852 11.5058 7.3395 5.6659

JOB |

Energies

Energy Value Units
SCF Done: -802.040265276 Eh
Zero-point correction 0.273824 Eh
Thermal correction to Energy 0.290346 Eh
Thermal correction to Enthalpy 0.291290 Eh
Thermal correction to Gibbs Free Energy 0.229463 Eh
Sum of electronic and zero-point Energies -801.766441 Eh
Sum of electronic and thermal Energies -801.749919 Eh
Sum of electronic and thermal Enthalpies -801.748975 Eh
Sum of electronic and thermal Free Energies -801.810802 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4973 2.3169 -0.1860 2.7649

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.9645 -99.3437 -109.5717 -12.4319 -0.1938 -0.5393

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