GENERAL INFO

Title: 000289542
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/183325
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO2
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: -595.600082697 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9685 -1.0133 -0.1574 1.4105

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.0115 -78.1497 -76.0387 -4.7570 1.5183 -1.8602

JOB |

Energies

Energy Value Units
SCF Done: -595.600064154 Eh
Zero-point correction 0.253839 Eh
Thermal correction to Energy 0.268437 Eh
Thermal correction to Enthalpy 0.269381 Eh
Thermal correction to Gibbs Free Energy 0.213016 Eh
Sum of electronic and zero-point Energies -595.346226 Eh
Sum of electronic and thermal Energies -595.331627 Eh
Sum of electronic and thermal Enthalpies -595.330683 Eh
Sum of electronic and thermal Free Energies -595.387048 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.9852 0.9722 0.2702 1.4103

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.2839 -77.4588 -76.2088 4.4017 -0.7149 -2.2221

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