GENERAL INFO

Title: 000209342
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/122961
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: -405.141838104 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.9955 -0.9245 -0.3438 2.2260

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.2762 -55.5212 -58.5147 -4.0485 -6.5124 -1.0834

JOB |

Energies

Energy Value Units
SCF Done: -405.141871884 Eh
Zero-point correction 0.214203 Eh
Thermal correction to Energy 0.224596 Eh
Thermal correction to Enthalpy 0.225540 Eh
Thermal correction to Gibbs Free Energy 0.176830 Eh
Sum of electronic and zero-point Energies -404.927669 Eh
Sum of electronic and thermal Energies -404.917276 Eh
Sum of electronic and thermal Enthalpies -404.916331 Eh
Sum of electronic and thermal Free Energies -404.965042 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-2.0051 -0.9645 -0.0613 2.2259

Quadrupole moment

XX YY ZZ XY XZ YZ
-63.9219 -55.8605 -57.2573 -4.8838 -5.4424 -1.0234

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