GENERAL INFO

Title: 000217420
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133754
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: -749.072026768 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2071 0.9250 -1.8216 2.3730

Quadrupole moment

XX YY ZZ XY XZ YZ
-115.4247 -104.2644 -93.7819 6.2211 -6.5512 -1.8694

JOB |

Energies

Energy Value Units
SCF Done: -749.072019998 Eh
Zero-point correction 0.300684 Eh
Thermal correction to Energy 0.317901 Eh
Thermal correction to Enthalpy 0.318845 Eh
Thermal correction to Gibbs Free Energy 0.254726 Eh
Sum of electronic and zero-point Energies -748.771336 Eh
Sum of electronic and thermal Energies -748.754119 Eh
Sum of electronic and thermal Enthalpies -748.753175 Eh
Sum of electronic and thermal Free Energies -748.817294 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0940 -0.2644 2.0894 2.3733

Quadrupole moment

XX YY ZZ XY XZ YZ
-114.5072 -103.7439 -94.6478 -2.9273 9.2013 0.6083

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