GENERAL INFO

Title: 000282394
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/191286
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: -405.133719928 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8470 -1.3015 2.8330 3.6237

Quadrupole moment

XX YY ZZ XY XZ YZ
-58.1180 -56.1509 -60.6390 -2.7183 5.4551 2.7504

JOB |

Energies

Energy Value Units
SCF Done: -405.133678664 Eh
Zero-point correction 0.212397 Eh
Thermal correction to Energy 0.222736 Eh
Thermal correction to Enthalpy 0.223680 Eh
Thermal correction to Gibbs Free Energy 0.177050 Eh
Sum of electronic and zero-point Energies -404.921282 Eh
Sum of electronic and thermal Energies -404.910943 Eh
Sum of electronic and thermal Enthalpies -404.909999 Eh
Sum of electronic and thermal Free Energies -404.956629 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0914 1.6035 -2.4876 3.6240

Quadrupole moment

XX YY ZZ XY XZ YZ
-59.3972 -57.2468 -58.2053 3.6217 -5.2182 3.0205

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