GENERAL INFO

Title: 000273036
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/170784
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.714533166 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7071 0.3365 -0.3197 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-81.7084 -77.2245 -73.0420 -8.3543 0.6850 1.2728

JOB |

Energies

Energy Value Units
SCF Done: -521.714465148 Eh
Zero-point correction 0.277394 Eh
Thermal correction to Energy 0.289679 Eh
Thermal correction to Enthalpy 0.290623 Eh
Thermal correction to Gibbs Free Energy 0.239179 Eh
Sum of electronic and zero-point Energies -521.437071 Eh
Sum of electronic and thermal Energies -521.424786 Eh
Sum of electronic and thermal Enthalpies -521.423842 Eh
Sum of electronic and thermal Free Energies -521.475286 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7234 -0.2662 0.2981 1.7691

Quadrupole moment

XX YY ZZ XY XZ YZ
-82.3633 -76.5394 -73.1046 8.0958 -0.8676 1.2201

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