GENERAL INFO

Title: 000295018
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/185811
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: -879.324835943 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2222 -2.3245 -0.2281 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.7540 -99.8853 -125.8765 11.4250 0.7783 1.4685

JOB |

Energies

Energy Value Units
SCF Done: -879.324834699 Eh
Zero-point correction 0.307648 Eh
Thermal correction to Energy 0.326128 Eh
Thermal correction to Enthalpy 0.327073 Eh
Thermal correction to Gibbs Free Energy 0.259248 Eh
Sum of electronic and zero-point Energies -879.017187 Eh
Sum of electronic and thermal Energies -878.998706 Eh
Sum of electronic and thermal Enthalpies -878.997762 Eh
Sum of electronic and thermal Free Energies -879.065587 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2417 2.3243 0.2101 2.3462

Quadrupole moment

XX YY ZZ XY XZ YZ
-102.5708 -99.7754 -125.9065 -11.4391 -0.6108 1.2141

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