GENERAL INFO

Title: 000290090
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182863
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C15H18N2O2
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: -841.211410717 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2630 0.1145 1.7747 1.7977

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.4802 -99.4259 -107.7980 1.5181 11.9572 -3.9607

JOB |

Energies

Energy Value Units
SCF Done: -841.211376783 Eh
Zero-point correction 0.301206 Eh
Thermal correction to Energy 0.319968 Eh
Thermal correction to Enthalpy 0.320912 Eh
Thermal correction to Gibbs Free Energy 0.252121 Eh
Sum of electronic and zero-point Energies -840.910171 Eh
Sum of electronic and thermal Energies -840.891409 Eh
Sum of electronic and thermal Enthalpies -840.890465 Eh
Sum of electronic and thermal Free Energies -840.959256 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2208 -0.9039 -1.5385 1.7979

Quadrupole moment

XX YY ZZ XY XZ YZ
-118.7961 -97.4068 -109.3431 3.8656 11.1473 -1.4010

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