GENERAL INFO

Title: 000146086
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/78892
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -766.312915762 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8991 -0.2162 -1.6159 2.5029

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4886 -101.0070 -105.0161 12.9117 4.7792 -1.9974

JOB |

Energies

Energy Value Units
SCF Done: -766.312899280 Eh
Zero-point correction 0.312177 Eh
Thermal correction to Energy 0.331266 Eh
Thermal correction to Enthalpy 0.332210 Eh
Thermal correction to Gibbs Free Energy 0.260719 Eh
Sum of electronic and zero-point Energies -766.000722 Eh
Sum of electronic and thermal Energies -765.981633 Eh
Sum of electronic and thermal Enthalpies -765.980689 Eh
Sum of electronic and thermal Free Energies -766.052180 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8226 0.1150 1.7115 2.5028

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.2669 -100.6685 -105.8057 -12.4505 -5.2165 -2.2240

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