GENERAL INFO

Title: 000207679
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/123412
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: -804.379769182 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-3.6145 -0.3089 1.9031 4.0966

Quadrupole moment

XX YY ZZ XY XZ YZ
-104.5802 -81.6213 -113.8535 9.4651 3.4674 6.6989

JOB |

Energies

Energy Value Units
SCF Done: -804.379765184 Eh
Zero-point correction 0.316062 Eh
Thermal correction to Energy 0.334944 Eh
Thermal correction to Enthalpy 0.335888 Eh
Thermal correction to Gibbs Free Energy 0.267767 Eh
Sum of electronic and zero-point Energies -804.063703 Eh
Sum of electronic and thermal Energies -804.044821 Eh
Sum of electronic and thermal Enthalpies -804.043877 Eh
Sum of electronic and thermal Free Energies -804.111999 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7770 3.5965 0.8286 4.0963

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.6410 -105.5799 -112.7504 5.4126 -3.8828 -3.3073

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