GENERAL INFO

Title: 000290803
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/182366
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: -596.904278344 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0001 -6.3848 0.1250 6.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0694 -89.8593 -78.9034 0.0002 0.0010 0.3414

JOB |

Energies

Energy Value Units
SCF Done: -596.904276937 Eh
Zero-point correction 0.276150 Eh
Thermal correction to Energy 0.291011 Eh
Thermal correction to Enthalpy 0.291955 Eh
Thermal correction to Gibbs Free Energy 0.232542 Eh
Sum of electronic and zero-point Energies -596.628127 Eh
Sum of electronic and thermal Energies -596.613266 Eh
Sum of electronic and thermal Enthalpies -596.612322 Eh
Sum of electronic and thermal Free Energies -596.671735 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.0000 -6.3860 -0.0100 6.3860

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.0694 -89.9600 -78.8942 0.0000 0.0010 0.0024

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