GENERAL INFO

Title: 000089540
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/57983
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 15 N 1 O 2
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: -480.283597540 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0629 -1.5536 -0.7691 2.0334

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.4834 -62.5314 -58.5715 6.3758 -5.5996 0.7610

JOB |

Energies

Energy Value Units
SCF Done: -480.283575023 Eh
Zero-point correction 0.215967 Eh
Thermal correction to Energy 0.227777 Eh
Thermal correction to Enthalpy 0.228722 Eh
Thermal correction to Gibbs Free Energy 0.177220 Eh
Sum of electronic and zero-point Energies -480.067608 Eh
Sum of electronic and thermal Energies -480.055798 Eh
Sum of electronic and thermal Enthalpies -480.054853 Eh
Sum of electronic and thermal Free Energies -480.106355 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.0825 -1.4892 -0.8630 2.0333

Quadrupole moment

XX YY ZZ XY XZ YZ
-72.3492 -62.7764 -58.4773 6.8547 -5.0998 0.4704

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