GENERAL INFO

Title: 000023817
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/15849
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: -711.004726740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2376 2.1442 -2.1896 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0017 -89.3581 -99.4310 5.9628 -1.8540 1.6593

JOB |

Energies

Energy Value Units
SCF Done: -711.004739625 Eh
Zero-point correction 0.295525 Eh
Thermal correction to Energy 0.312134 Eh
Thermal correction to Enthalpy 0.313078 Eh
Thermal correction to Gibbs Free Energy 0.251584 Eh
Sum of electronic and zero-point Energies -710.709214 Eh
Sum of electronic and thermal Energies -710.692605 Eh
Sum of electronic and thermal Enthalpies -710.691661 Eh
Sum of electronic and thermal Free Energies -710.753156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2841 -2.2122 2.1151 3.0738

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.0104 -89.1392 -100.1261 -5.9573 1.0806 2.3847

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