GENERAL INFO

Title: 000278560
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/176865
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C9H19NO
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: -483.661018354 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3021 0.3772 -0.1965 1.3698

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2455 -70.1052 -71.7802 2.5690 -3.0728 3.7474

JOB |

Energies

Energy Value Units
SCF Done: -483.660995963 Eh
Zero-point correction 0.268578 Eh
Thermal correction to Energy 0.281576 Eh
Thermal correction to Enthalpy 0.282520 Eh
Thermal correction to Gibbs Free Energy 0.229361 Eh
Sum of electronic and zero-point Energies -483.392418 Eh
Sum of electronic and thermal Energies -483.379420 Eh
Sum of electronic and thermal Enthalpies -483.378476 Eh
Sum of electronic and thermal Free Energies -483.431635 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.2895 -0.2140 0.4076 1.3692

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.9239 -67.6890 -74.5009 -1.3219 3.2160 2.0852

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