GENERAL INFO

Title: 000222875
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/132303
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C16H18N2O2
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: -879.236288929 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.1707 -1.0473 -4.6005 8.5837

Quadrupole moment

XX YY ZZ XY XZ YZ
-131.5030 -148.9477 -112.9940 -0.7485 -0.1965 0.6337

JOB |

Energies

Energy Value Units
SCF Done: -879.236258325 Eh
Zero-point correction 0.303216 Eh
Thermal correction to Energy 0.324178 Eh
Thermal correction to Enthalpy 0.325122 Eh
Thermal correction to Gibbs Free Energy 0.250644 Eh
Sum of electronic and zero-point Energies -878.933042 Eh
Sum of electronic and thermal Energies -878.912081 Eh
Sum of electronic and thermal Enthalpies -878.911137 Eh
Sum of electronic and thermal Free Energies -878.985614 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
7.0665 -0.4226 4.8532 8.5830

Quadrupole moment

XX YY ZZ XY XZ YZ
-133.6453 -148.6614 -113.0984 -2.1322 -1.1489 -0.2260

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