GENERAL INFO

Title: 000229027
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/141889
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: -520.528590736 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.8257 -0.3144 3.5543 3.6625

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.2075 -76.4510 -73.8381 -3.4926 1.7066 -3.0389

JOB |

Energies

Energy Value Units
SCF Done: -520.528610995 Eh
Zero-point correction 0.249417 Eh
Thermal correction to Energy 0.263411 Eh
Thermal correction to Enthalpy 0.264355 Eh
Thermal correction to Gibbs Free Energy 0.207667 Eh
Sum of electronic and zero-point Energies -520.279194 Eh
Sum of electronic and thermal Energies -520.265200 Eh
Sum of electronic and thermal Enthalpies -520.264256 Eh
Sum of electronic and thermal Free Energies -520.320944 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8235 -2.6446 2.3960 3.6623

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.1198 -77.8929 -72.5316 -1.1944 -3.7417 -1.9335

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