GENERAL INFO

Title: 000263112
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167921
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C14H19NO2
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: -749.130075828 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.9599 -0.4397 2.8589 5.7417

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.8898 -92.6917 -105.6366 -8.0855 4.4050 2.1747

JOB |

Energies

Energy Value Units
SCF Done: -749.130087659 Eh
Zero-point correction 0.303824 Eh
Thermal correction to Energy 0.319442 Eh
Thermal correction to Enthalpy 0.320386 Eh
Thermal correction to Gibbs Free Energy 0.260648 Eh
Sum of electronic and zero-point Energies -748.826264 Eh
Sum of electronic and thermal Energies -748.810646 Eh
Sum of electronic and thermal Enthalpies -748.809702 Eh
Sum of electronic and thermal Free Energies -748.869440 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.8692 1.2091 2.7930 5.7421

Quadrupole moment

XX YY ZZ XY XZ YZ
-83.3808 -94.7645 -105.8310 -5.9680 -4.3011 -2.3455

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