GENERAL INFO

Title: 000046258
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/31376
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 15 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: -519.342161322 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8892 -1.5047 -0.6573 2.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.5977 -69.3403 -73.4838 -8.0844 -2.9026 -0.8420

JOB |

Energies

Energy Value Units
SCF Done: -519.342142704 Eh
Zero-point correction 0.229196 Eh
Thermal correction to Energy 0.242349 Eh
Thermal correction to Enthalpy 0.243293 Eh
Thermal correction to Gibbs Free Energy 0.188977 Eh
Sum of electronic and zero-point Energies -519.112947 Eh
Sum of electronic and thermal Energies -519.099793 Eh
Sum of electronic and thermal Enthalpies -519.098849 Eh
Sum of electronic and thermal Free Energies -519.153166 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.8309 1.2066 -1.2070 2.5030

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4616 -69.8001 -73.2460 -6.0727 5.6462 -0.8668

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