GENERAL INFO

Title: 000230546
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140715
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO2
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: -596.898268029 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9362 2.6421 -0.1097 3.2775

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.5852 -92.8582 -79.5013 -3.4089 -0.4035 3.4755

JOB |

Energies

Energy Value Units
SCF Done: -596.898283365 Eh
Zero-point correction 0.276300 Eh
Thermal correction to Energy 0.290831 Eh
Thermal correction to Enthalpy 0.291776 Eh
Thermal correction to Gibbs Free Energy 0.236544 Eh
Sum of electronic and zero-point Energies -596.621984 Eh
Sum of electronic and thermal Energies -596.607452 Eh
Sum of electronic and thermal Enthalpies -596.606508 Eh
Sum of electronic and thermal Free Energies -596.661739 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0517 -2.5486 0.1918 3.2774

Quadrupole moment

XX YY ZZ XY XZ YZ
-68.2065 -93.2935 -79.7134 2.2701 0.4748 3.8860

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