GENERAL INFO

Title: 000093363
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/59340
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 1
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: -405.147620138 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.8920 -0.7518 -0.2772 2.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.8955 -55.4352 -55.3121 -2.3334 -5.9987 0.2553

JOB |

Energies

Energy Value Units
SCF Done: -405.147609326 Eh
Zero-point correction 0.213546 Eh
Thermal correction to Energy 0.223978 Eh
Thermal correction to Enthalpy 0.224922 Eh
Thermal correction to Gibbs Free Energy 0.177189 Eh
Sum of electronic and zero-point Energies -404.934063 Eh
Sum of electronic and thermal Energies -404.923631 Eh
Sum of electronic and thermal Enthalpies -404.922687 Eh
Sum of electronic and thermal Free Energies -404.970420 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9060 -0.7118 -0.2864 2.0547

Quadrupole moment

XX YY ZZ XY XZ YZ
-65.7437 -55.3075 -55.4256 -2.1182 -6.0295 0.3841

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