GENERAL INFO

Title: 000250083
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157923
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: -520.509743695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.0121 2.5315 -1.7341 3.0685

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.4306 -73.6385 -83.4471 -6.3591 6.8641 4.7016

JOB |

Energies

Energy Value Units
SCF Done: -520.509774495 Eh
Zero-point correction 0.252498 Eh
Thermal correction to Energy 0.265411 Eh
Thermal correction to Enthalpy 0.266355 Eh
Thermal correction to Gibbs Free Energy 0.212582 Eh
Sum of electronic and zero-point Energies -520.257276 Eh
Sum of electronic and thermal Energies -520.244364 Eh
Sum of electronic and thermal Enthalpies -520.243420 Eh
Sum of electronic and thermal Free Energies -520.297192 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.1368 -2.6714 -1.5039 3.0687

Quadrupole moment

XX YY ZZ XY XZ YZ
-67.5927 -74.3757 -81.4538 -8.1526 -7.6250 -4.6419

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