GENERAL INFO

Title: 000007739
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/4142
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 9 H 19 N 1 O 1
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: -483.653500695 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.2852 2.7398 2.0920 3.4589

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.5235 -71.3482 -71.0752 -9.3000 -2.9575 -2.3680

JOB |

Energies

Energy Value Units
SCF Done: -483.653505652 Eh
Zero-point correction 0.265423 Eh
Thermal correction to Energy 0.280159 Eh
Thermal correction to Enthalpy 0.281103 Eh
Thermal correction to Gibbs Free Energy 0.221672 Eh
Sum of electronic and zero-point Energies -483.388083 Eh
Sum of electronic and thermal Energies -483.373346 Eh
Sum of electronic and thermal Enthalpies -483.372402 Eh
Sum of electronic and thermal Free Energies -483.431834 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.2424 -2.7667 2.0618 3.4590

Quadrupole moment

XX YY ZZ XY XZ YZ
-66.2258 -71.8485 -71.1769 -9.4317 2.9883 2.5262

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