GENERAL INFO

Title: 000090732
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/60504
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: -405.150698236 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8921 2.5355 1.0996 2.9041

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.6298 -60.6564 -56.3463 -7.2764 -0.1141 1.3897

JOB |

Energies

Energy Value Units
SCF Done: -405.150742766 Eh
Zero-point correction 0.209736 Eh
Thermal correction to Energy 0.221599 Eh
Thermal correction to Enthalpy 0.222543 Eh
Thermal correction to Gibbs Free Energy 0.171884 Eh
Sum of electronic and zero-point Energies -404.941007 Eh
Sum of electronic and thermal Energies -404.929143 Eh
Sum of electronic and thermal Enthalpies -404.928199 Eh
Sum of electronic and thermal Free Energies -404.978859 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.8692 -2.6314 -0.8670 2.9037

Quadrupole moment

XX YY ZZ XY XZ YZ
-54.5560 -60.7552 -56.7170 7.3582 -0.3944 1.6331

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