GENERAL INFO

Title: 000297411
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/187118
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C10H19NO
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: -521.764142785 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.8363 0.4305 3.0644 4.1977

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.4002 -71.7907 -77.5262 3.6515 10.4043 1.8206

JOB |

Energies

Energy Value Units
SCF Done: -521.764221851 Eh
Zero-point correction 0.276242 Eh
Thermal correction to Energy 0.289719 Eh
Thermal correction to Enthalpy 0.290663 Eh
Thermal correction to Gibbs Free Energy 0.235333 Eh
Sum of electronic and zero-point Energies -521.487980 Eh
Sum of electronic and thermal Energies -521.474503 Eh
Sum of electronic and thermal Enthalpies -521.473559 Eh
Sum of electronic and thermal Free Energies -521.528889 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.9693 0.1263 -2.9640 4.1973

Quadrupole moment

XX YY ZZ XY XZ YZ
-86.5059 -73.1488 -75.2128 -2.1179 -10.8670 1.9142

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