GENERAL INFO

Title: 000276926
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/174367
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: -367.104261568 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.2618 1.1516 1.2237 2.8177

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.7871 -50.5061 -49.2828 0.7779 2.7357 1.4512

JOB |

Energies

Energy Value Units
SCF Done: -367.104253224 Eh
Zero-point correction 0.205267 Eh
Thermal correction to Energy 0.216149 Eh
Thermal correction to Enthalpy 0.217093 Eh
Thermal correction to Gibbs Free Energy 0.169155 Eh
Sum of electronic and zero-point Energies -366.898986 Eh
Sum of electronic and thermal Energies -366.888104 Eh
Sum of electronic and thermal Enthalpies -366.887160 Eh
Sum of electronic and thermal Free Energies -366.935098 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.2906 -1.1064 1.2116 2.8176

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.8181 -50.5159 -49.3972 0.6333 -2.7729 -1.4399

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