GENERAL INFO

Title: 000097775
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62463
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 17 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: -595.728238643 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.0514 1.0392 -0.3918 4.2009

Quadrupole moment

XX YY ZZ XY XZ YZ
-89.3637 -94.4449 -77.2728 -3.0088 0.1685 0.7709

JOB |

Energies

Energy Value Units
SCF Done: -595.728239399 Eh
Zero-point correction 0.256947 Eh
Thermal correction to Energy 0.271016 Eh
Thermal correction to Enthalpy 0.271961 Eh
Thermal correction to Gibbs Free Energy 0.216046 Eh
Sum of electronic and zero-point Energies -595.471292 Eh
Sum of electronic and thermal Energies -595.457223 Eh
Sum of electronic and thermal Enthalpies -595.456279 Eh
Sum of electronic and thermal Free Energies -595.512193 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.0525 -1.0461 -0.3605 4.2008

Quadrupole moment

XX YY ZZ XY XZ YZ
-90.3434 -94.4899 -77.2409 -2.8418 -0.1552 -0.4417

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