GENERAL INFO

Title: 000243667
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/147514
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H17NO
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: -520.502656265 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7780 0.8669 0.1193 1.1709

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.3576 -71.0839 -72.2002 -1.2945 -1.0152 1.5279

JOB |

Energies

Energy Value Units
SCF Done: -520.502597274 Eh
Zero-point correction 0.255113 Eh
Thermal correction to Energy 0.266359 Eh
Thermal correction to Enthalpy 0.267303 Eh
Thermal correction to Gibbs Free Energy 0.218699 Eh
Sum of electronic and zero-point Energies -520.247485 Eh
Sum of electronic and thermal Energies -520.236238 Eh
Sum of electronic and thermal Enthalpies -520.235294 Eh
Sum of electronic and thermal Free Energies -520.283899 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.7981 0.8509 0.1001 1.1710

Quadrupole moment

XX YY ZZ XY XZ YZ
-74.2893 -71.0978 -72.2635 -1.3899 -1.0370 1.4825

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