GENERAL INFO

Title: 000014987
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/9041
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 16 H 18 N 2 O 1
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: -804.133641907 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.1972 3.0462 0.0428 3.2733

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.1865 -111.3521 -114.3734 -3.6889 1.9653 1.7128

JOB |

Energies

Energy Value Units
SCF Done: -804.133686408 Eh
Zero-point correction 0.306497 Eh
Thermal correction to Energy 0.322642 Eh
Thermal correction to Enthalpy 0.323586 Eh
Thermal correction to Gibbs Free Energy 0.263600 Eh
Sum of electronic and zero-point Energies -803.827190 Eh
Sum of electronic and thermal Energies -803.811044 Eh
Sum of electronic and thermal Enthalpies -803.810100 Eh
Sum of electronic and thermal Free Energies -803.870087 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.3034 3.0024 -0.0264 3.2732

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0199 -111.2571 -114.4653 -4.0411 1.9210 1.5893

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