GENERAL INFO

Title: 000231181
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/140293
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: -367.092255156 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.6423 0.6189 1.1084 2.0758

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.5462 -50.6651 -51.3953 0.4284 5.9569 3.0453

JOB |

Energies

Energy Value Units
SCF Done: -367.092243731 Eh
Zero-point correction 0.205004 Eh
Thermal correction to Energy 0.215944 Eh
Thermal correction to Enthalpy 0.216888 Eh
Thermal correction to Gibbs Free Energy 0.168481 Eh
Sum of electronic and zero-point Energies -366.887240 Eh
Sum of electronic and thermal Energies -366.876300 Eh
Sum of electronic and thermal Enthalpies -366.875356 Eh
Sum of electronic and thermal Free Energies -366.923763 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.6562 -1.0198 -0.7255 2.0759

Quadrupole moment

XX YY ZZ XY XZ YZ
-56.4800 -52.0736 -49.6881 5.6582 0.8975 3.1095

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