GENERAL INFO

Title: 000077055
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/48312
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 H 19 N 1 O 1
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: -635.881655385 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6800 -1.6821 1.1546 2.1506

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.4873 -84.3485 -93.4115 -11.6597 1.4336 -1.6440

JOB |

Energies

Energy Value Units
SCF Done: -635.881647455 Eh
Zero-point correction 0.294184 Eh
Thermal correction to Energy 0.308578 Eh
Thermal correction to Enthalpy 0.309522 Eh
Thermal correction to Gibbs Free Energy 0.250872 Eh
Sum of electronic and zero-point Energies -635.587463 Eh
Sum of electronic and thermal Energies -635.573069 Eh
Sum of electronic and thermal Enthalpies -635.572125 Eh
Sum of electronic and thermal Free Energies -635.630776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6713 -1.7045 1.1265 2.1505

Quadrupole moment

XX YY ZZ XY XZ YZ
-96.0225 -84.5255 -93.4579 -11.4321 1.0375 -1.5481

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