GENERAL INFO

Title: 000201073
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/119763
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 19 N 1 O 2
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: -749.088433820 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2865 -0.8199 0.6639 1.0932

Quadrupole moment

XX YY ZZ XY XZ YZ
-101.0911 -94.8652 -99.6058 -1.2073 -8.4893 1.6687

JOB |

Energies

Energy Value Units
SCF Done: -749.088396081 Eh
Zero-point correction 0.301155 Eh
Thermal correction to Energy 0.318397 Eh
Thermal correction to Enthalpy 0.319341 Eh
Thermal correction to Gibbs Free Energy 0.251810 Eh
Sum of electronic and zero-point Energies -748.787242 Eh
Sum of electronic and thermal Energies -748.769999 Eh
Sum of electronic and thermal Enthalpies -748.769055 Eh
Sum of electronic and thermal Free Energies -748.836586 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8673 0.4067 -0.5265 1.0931

Quadrupole moment

XX YY ZZ XY XZ YZ
-98.2378 -98.3258 -98.9434 2.9183 7.5298 -4.7792

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