GENERAL INFO

Title: 000058528
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35314
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 15 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: -840.078278960 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6383 1.2221 -3.1961 4.3208

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.0246 -108.0637 -119.9597 -1.0592 -1.4107 8.0544

JOB |

Energies

Energy Value Units
SCF Done: -840.078318132 Eh
Zero-point correction 0.281904 Eh
Thermal correction to Energy 0.298536 Eh
Thermal correction to Enthalpy 0.299480 Eh
Thermal correction to Gibbs Free Energy 0.236032 Eh
Sum of electronic and zero-point Energies -839.796414 Eh
Sum of electronic and thermal Energies -839.779782 Eh
Sum of electronic and thermal Enthalpies -839.778838 Eh
Sum of electronic and thermal Free Energies -839.842286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.6080 1.5667 3.0677 4.3205

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.2063 -110.0732 -118.0266 1.3636 -1.2688 -9.2736

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