GENERAL INFO

Title: 000247480
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/149955
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: -520.530305599 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9938 0.6739 -2.1743 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.7898 -67.9089 -79.2031 -0.0351 -8.2691 1.3708

JOB |

Energies

Energy Value Units
SCF Done: -520.530305195 Eh
Zero-point correction 0.249663 Eh
Thermal correction to Energy 0.264392 Eh
Thermal correction to Enthalpy 0.265336 Eh
Thermal correction to Gibbs Free Energy 0.208489 Eh
Sum of electronic and zero-point Energies -520.280643 Eh
Sum of electronic and thermal Energies -520.265913 Eh
Sum of electronic and thermal Enthalpies -520.264969 Eh
Sum of electronic and thermal Free Energies -520.321816 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0213 0.6830 -2.1459 3.0261

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.9059 -67.9197 -79.3157 -0.0179 -7.9836 1.4760

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