GENERAL INFO

Title: 000208999
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123136
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 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: -879.326458710 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4562 -3.7526 1.7419 4.3859

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.9068 -125.9931 -111.8497 1.1025 5.6616 -6.8879

JOB |

Energies

Energy Value Units
SCF Done: -879.326477184 Eh
Zero-point correction 0.309480 Eh
Thermal correction to Energy 0.328073 Eh
Thermal correction to Enthalpy 0.329017 Eh
Thermal correction to Gibbs Free Energy 0.259820 Eh
Sum of electronic and zero-point Energies -879.016998 Eh
Sum of electronic and thermal Energies -878.998404 Eh
Sum of electronic and thermal Enthalpies -878.997460 Eh
Sum of electronic and thermal Free Energies -879.066657 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.4882 -3.9556 -1.1754 4.3867

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.9219 -122.9348 -112.8800 -1.2117 5.7458 8.2725

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