GENERAL INFO

Title: 000294580
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/186126
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H15NO2
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: -594.527442740 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.4409 1.2578 1.1081 4.7467

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.0708 -91.4490 -75.3314 -2.0526 1.4399 0.5303

JOB |

Energies

Energy Value Units
SCF Done: -594.527431336 Eh
Zero-point correction 0.237659 Eh
Thermal correction to Energy 0.249650 Eh
Thermal correction to Enthalpy 0.250594 Eh
Thermal correction to Gibbs Free Energy 0.199215 Eh
Sum of electronic and zero-point Energies -594.289772 Eh
Sum of electronic and thermal Energies -594.277782 Eh
Sum of electronic and thermal Enthalpies -594.276837 Eh
Sum of electronic and thermal Free Energies -594.328217 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.4215 -1.3133 1.1208 4.7466

Quadrupole moment

XX YY ZZ XY XZ YZ
-87.6718 -91.3798 -75.3503 -2.0468 -1.5742 -0.5464

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