GENERAL INFO

Title: 000263768
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/167436
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H15NO
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: -405.201959525 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.6518 -3.2920 -2.1129 3.9657

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.6609 -59.0425 -58.9971 -8.0705 -7.2256 -1.5942

JOB |

Energies

Energy Value Units
SCF Done: -405.201948212 Eh
Zero-point correction 0.212299 Eh
Thermal correction to Energy 0.223804 Eh
Thermal correction to Enthalpy 0.224749 Eh
Thermal correction to Gibbs Free Energy 0.173790 Eh
Sum of electronic and zero-point Energies -404.989649 Eh
Sum of electronic and thermal Energies -404.978144 Eh
Sum of electronic and thermal Enthalpies -404.977200 Eh
Sum of electronic and thermal Free Energies -405.028158 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.6598 -3.7779 -1.0108 3.9660

Quadrupole moment

XX YY ZZ XY XZ YZ
-47.7856 -59.9403 -57.7289 11.0712 0.6541 -1.0769

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