GENERAL INFO

Title: 000233814
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/138480
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: -596.888872544 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9701 -0.8812 -0.7001 2.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.0336 -79.8479 -76.9785 -1.4624 -4.1082 -5.1648

JOB |

Energies

Energy Value Units
SCF Done: -596.888815409 Eh
Zero-point correction 0.278669 Eh
Thermal correction to Energy 0.293705 Eh
Thermal correction to Enthalpy 0.294649 Eh
Thermal correction to Gibbs Free Energy 0.236224 Eh
Sum of electronic and zero-point Energies -596.610146 Eh
Sum of electronic and thermal Energies -596.595111 Eh
Sum of electronic and thermal Enthalpies -596.594166 Eh
Sum of electronic and thermal Free Energies -596.652592 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7095 1.1934 -0.8954 2.2690

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4662 -79.3867 -78.7181 -2.3335 3.6115 6.3714

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