GENERAL INFO

Title: 000048836
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/30083
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 13 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: -711.005650944 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.5309 -0.8495 -0.1645 2.6747

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.9274 -98.5534 -96.6139 0.5082 -0.2854 0.0044

JOB |

Energies

Energy Value Units
SCF Done: -711.005671373 Eh
Zero-point correction 0.296607 Eh
Thermal correction to Energy 0.312523 Eh
Thermal correction to Enthalpy 0.313467 Eh
Thermal correction to Gibbs Free Energy 0.252867 Eh
Sum of electronic and zero-point Energies -710.709065 Eh
Sum of electronic and thermal Energies -710.693149 Eh
Sum of electronic and thermal Enthalpies -710.692205 Eh
Sum of electronic and thermal Free Energies -710.752804 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.5350 -0.8514 -0.0232 2.6743

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0141 -98.4830 -96.6531 -0.2390 -0.5136 -0.3275

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