GENERAL INFO

Title: 000220606
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/133302
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: -520.529917232 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6180 2.0885 -0.9590 2.8106

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.7737 -78.1695 -71.8151 5.4806 -2.7524 -2.8008

JOB |

Energies

Energy Value Units
SCF Done: -520.529933686 Eh
Zero-point correction 0.252481 Eh
Thermal correction to Energy 0.265032 Eh
Thermal correction to Enthalpy 0.265976 Eh
Thermal correction to Gibbs Free Energy 0.215802 Eh
Sum of electronic and zero-point Energies -520.277453 Eh
Sum of electronic and thermal Energies -520.264902 Eh
Sum of electronic and thermal Enthalpies -520.263957 Eh
Sum of electronic and thermal Free Energies -520.314132 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.4585 -2.2875 0.7354 2.8108

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.1035 -78.6452 -72.2594 -5.2858 2.5582 -3.2013

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