GENERAL INFO

Title: 000231180
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140294
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C6H15NO
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: -367.084254312 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5584 -1.6542 -1.5009 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.0747 -51.1818 -52.9827 6.7094 4.1591 -0.4974

JOB |

Energies

Energy Value Units
SCF Done: -367.084256731 Eh
Zero-point correction 0.205878 Eh
Thermal correction to Energy 0.216467 Eh
Thermal correction to Enthalpy 0.217411 Eh
Thermal correction to Gibbs Free Energy 0.170420 Eh
Sum of electronic and zero-point Energies -366.878379 Eh
Sum of electronic and thermal Energies -366.867789 Eh
Sum of electronic and thermal Enthalpies -366.866845 Eh
Sum of electronic and thermal Free Energies -366.913837 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.5702 1.6482 1.4951 2.7235

Quadrupole moment

XX YY ZZ XY XZ YZ
-53.2091 -51.0527 -53.0410 -6.7360 -4.1343 -0.5201

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