GENERAL INFO

Title: 000097502
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/62992
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 7 H 17 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: -406.346244553 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.7679 0.6778 0.4681 1.9504

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4695 -57.5602 -56.2575 2.9688 6.3128 3.2808

JOB |

Energies

Energy Value Units
SCF Done: -406.346210805 Eh
Zero-point correction 0.234327 Eh
Thermal correction to Energy 0.246753 Eh
Thermal correction to Enthalpy 0.247697 Eh
Thermal correction to Gibbs Free Energy 0.194639 Eh
Sum of electronic and zero-point Energies -406.111884 Eh
Sum of electronic and thermal Energies -406.099458 Eh
Sum of electronic and thermal Enthalpies -406.098513 Eh
Sum of electronic and thermal Free Energies -406.151571 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.7678 -0.7054 0.4253 1.9503

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4314 -57.0638 -56.8087 3.4275 -6.1291 -3.3407

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