GENERAL INFO

Title: 000058241
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35479
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -689.989838475 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9133 0.5572 -0.0168 1.9928

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.5067 -87.8487 -99.5718 5.0773 -0.2385 -0.3574

JOB |

Energies

Energy Value Units
SCF Done: -689.989842707 Eh
Zero-point correction 0.285914 Eh
Thermal correction to Energy 0.302288 Eh
Thermal correction to Enthalpy 0.303232 Eh
Thermal correction to Gibbs Free Energy 0.240846 Eh
Sum of electronic and zero-point Energies -689.703929 Eh
Sum of electronic and thermal Energies -689.687555 Eh
Sum of electronic and thermal Enthalpies -689.686610 Eh
Sum of electronic and thermal Free Energies -689.748997 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9330 0.4844 0.0171 1.9929

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.9928 -87.3872 -99.5837 -5.2104 0.0165 -0.0305

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