GENERAL INFO

Title: 000269578
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/163524
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: -520.565689375 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.3610 3.4561 1.5384 4.4593

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.6472 -77.8999 -73.2660 7.6364 1.3941 -3.6333

JOB |

Energies

Energy Value Units
SCF Done: -520.565587006 Eh
Zero-point correction 0.256535 Eh
Thermal correction to Energy 0.267864 Eh
Thermal correction to Enthalpy 0.268808 Eh
Thermal correction to Gibbs Free Energy 0.219248 Eh
Sum of electronic and zero-point Energies -520.309052 Eh
Sum of electronic and thermal Energies -520.297723 Eh
Sum of electronic and thermal Enthalpies -520.296779 Eh
Sum of electronic and thermal Free Energies -520.346339 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2566 -3.4466 1.7057 4.4587

Quadrupole moment

XX YY ZZ XY XZ YZ
-73.1293 -78.1390 -73.6433 7.3879 -1.5818 4.0257

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