GENERAL INFO

Title: 000073998
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/42831
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: -405.143317586 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.0024 0.0036 -0.0727 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2433 -51.8269 -58.0033 -0.0292 -2.4542 -0.0120

JOB |

Energies

Energy Value Units
SCF Done: -405.143316641 Eh
Zero-point correction 0.214141 Eh
Thermal correction to Energy 0.223879 Eh
Thermal correction to Enthalpy 0.224823 Eh
Thermal correction to Gibbs Free Energy 0.179504 Eh
Sum of electronic and zero-point Energies -404.929176 Eh
Sum of electronic and thermal Energies -404.919438 Eh
Sum of electronic and thermal Enthalpies -404.918494 Eh
Sum of electronic and thermal Free Energies -404.963813 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0023 -0.0005 -0.0764 2.0037

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.4090 -51.8269 -57.9946 -0.0112 2.4392 0.0086

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