GENERAL INFO

Title: 000118153
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90339
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: -635.883755733 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.1157 1.7028 1.5030 2.5305

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.2364 -94.4607 -87.5318 0.8438 1.9340 -4.4650

JOB |

Energies

Energy Value Units
SCF Done: -635.883762336 Eh
Zero-point correction 0.294772 Eh
Thermal correction to Energy 0.308845 Eh
Thermal correction to Enthalpy 0.309789 Eh
Thermal correction to Gibbs Free Energy 0.254886 Eh
Sum of electronic and zero-point Energies -635.588990 Eh
Sum of electronic and thermal Energies -635.574918 Eh
Sum of electronic and thermal Enthalpies -635.573973 Eh
Sum of electronic and thermal Free Energies -635.628876 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0518 -1.7552 1.4890 2.5307

Quadrupole moment

XX YY ZZ XY XZ YZ
-88.9846 -94.5412 -87.4490 0.5343 -1.7909 4.3136

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