GENERAL INFO

Title: 000203246
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/120858
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: -804.084630541 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2985 -0.8070 -5.0278 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.0761 -109.4637 -114.4604 -2.0427 6.2007 -3.1775

JOB |

Energies

Energy Value Units
SCF Done: -804.084673028 Eh
Zero-point correction 0.304321 Eh
Thermal correction to Energy 0.321736 Eh
Thermal correction to Enthalpy 0.322680 Eh
Thermal correction to Gibbs Free Energy 0.255685 Eh
Sum of electronic and zero-point Energies -803.780352 Eh
Sum of electronic and thermal Energies -803.762937 Eh
Sum of electronic and thermal Enthalpies -803.761993 Eh
Sum of electronic and thermal Free Energies -803.828988 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2645 -4.0424 -3.0997 5.1009

Quadrupole moment

XX YY ZZ XY XZ YZ
-97.9566 -115.1805 -109.1042 3.0403 5.9488 -2.7767

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