GENERAL INFO

Title: 000039653
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/26139
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 20 N 2 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: -804.361917398 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7314 0.2552 -0.8939 1.9652

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.6759 -102.3103 -113.6633 0.7390 -7.1092 -0.3577

JOB |

Energies

Energy Value Units
SCF Done: -804.361925900 Eh
Zero-point correction 0.318928 Eh
Thermal correction to Energy 0.336217 Eh
Thermal correction to Enthalpy 0.337161 Eh
Thermal correction to Gibbs Free Energy 0.271852 Eh
Sum of electronic and zero-point Energies -804.042998 Eh
Sum of electronic and thermal Energies -804.025709 Eh
Sum of electronic and thermal Enthalpies -804.024765 Eh
Sum of electronic and thermal Free Energies -804.090074 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7291 0.2036 0.9121 1.9655

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.9014 -102.7409 -112.8521 -0.8765 -7.3743 -2.2256

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