GENERAL INFO

Title: 000261277
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/169299
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: -405.101498258 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.4478 0.9304 -0.3459 1.0889

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.2579 -53.8601 -60.0444 -1.1281 2.8527 0.4388

JOB |

Energies

Energy Value Units
SCF Done: -405.101501689 Eh
Zero-point correction 0.209625 Eh
Thermal correction to Energy 0.221537 Eh
Thermal correction to Enthalpy 0.222481 Eh
Thermal correction to Gibbs Free Energy 0.170345 Eh
Sum of electronic and zero-point Energies -404.891877 Eh
Sum of electronic and thermal Energies -404.879965 Eh
Sum of electronic and thermal Enthalpies -404.879021 Eh
Sum of electronic and thermal Free Energies -404.931156 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-0.4666 0.9343 0.3090 1.0891

Quadrupole moment

XX YY ZZ XY XZ YZ
-51.3880 -53.9233 -59.9714 1.3948 2.8132 -0.5895

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