GENERAL INFO

Title: 000022667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/18978
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: -710.999302589 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.5812 2.6240 -0.5559 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.6910 -86.1666 -100.0276 -6.3884 7.5657 1.7162

JOB |

Energies

Energy Value Units
SCF Done: -710.999303617 Eh
Zero-point correction 0.295278 Eh
Thermal correction to Energy 0.311809 Eh
Thermal correction to Enthalpy 0.312753 Eh
Thermal correction to Gibbs Free Energy 0.252013 Eh
Sum of electronic and zero-point Energies -710.704025 Eh
Sum of electronic and thermal Energies -710.687495 Eh
Sum of electronic and thermal Enthalpies -710.686550 Eh
Sum of electronic and thermal Free Energies -710.747291 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.5707 2.6371 0.5026 2.7445

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.3836 -86.1633 -100.3803 6.6910 7.0862 -2.3841

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