GENERAL INFO

Title: 000266602
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/165779
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H16N2O2
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: -802.042988376 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9526 -2.6287 1.4820 4.2219

Quadrupole moment

XX YY ZZ XY XZ YZ
-93.0142 -98.7290 -103.5109 4.2607 -0.1265 -8.2973

JOB |

Energies

Energy Value Units
SCF Done: -802.042965296 Eh
Zero-point correction 0.274569 Eh
Thermal correction to Energy 0.291809 Eh
Thermal correction to Enthalpy 0.292754 Eh
Thermal correction to Gibbs Free Energy 0.228938 Eh
Sum of electronic and zero-point Energies -801.768396 Eh
Sum of electronic and thermal Energies -801.751156 Eh
Sum of electronic and thermal Enthalpies -801.750212 Eh
Sum of electronic and thermal Free Energies -801.814028 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.7906 3.1355 0.4547 4.2220

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.4600 -92.0283 -109.8257 -3.8397 -2.2401 0.9479

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